4112040
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7.1485
3.4863
7.1485
2.9511
5.0611
6.3395
7.1485
7.9575
6.6485
7.6485
5.3884
6.2824
8.0145
6.2824
8.0145
4.6453
7.1485
3.6942
4.8532
2
8.5472
6.284
8.0129
5.2595
5.7455
8.5514
5.7455
8.5514
3.08
1.8084
1.4103
2.1916
-3.4521
0.2086
0.5479
1.8559
3.4521
1.1357
-0.4521
1.1357
2.0867
2.0867
0.8267
-0.9521
-0.9521
-1.9521
-1.9521
1.4958
-2.4521
1.1868
2.474
1.5469
0.9441
2.5883
2.5883
0.2202
-0.6421
-0.6421
-2.2621
-2.2621
2.4624
2.1366
1.3553
0.9572
8
8
8
8
8
8
8
1
8
8
8
8
3
3
6
7
7
8
9
11
12
13
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15
6
8
9
12
13
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10
16
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17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
432
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C073200000100000000000000000000000016000000030000000000000000001C000001E0050000001AC08C196043EC093CC1000B80735775400A2802031022408D8A13864F808A0E2C09191842008608200C8CB971000000000002000000000000000400000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-methyl-prop-2-enamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[1-(4-bromophenyl)-2-pyrrolyl]-2-cyano-N-methyl-2-propenamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-methylprop-2-enamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-methyl-prop-2-enamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-methyl-acrylamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C15H12BrN3O/c1-18-15(20)11(10-17)9-14-3-2-8-19(14)13-6-4-12(16)5-7-13/h2-9H,1H3,(H,18,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
HXXFPPAIIJCULX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
329.016374
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H12BrN3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
330.17928
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CNC(=O)C(=CC1=CC=CN1C2=CC=C(C=C2)Br)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CNC(=O)C(=CC1=CC=CN1C2=CC=C(C=C2)Br)C#N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
57.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
329.016374
20
0
0
0
1
0
1
0
1
2