15533
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6
1
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255
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2
5.4641
3.732
5.4641
3.732
6.3301
5.4641
6.3301
5.4641
7.1962
4.5981
7.1962
4.5981
3.732
2.866
4.5981
2.866
4.5981
3.732
3.732
6.5422
6.9407
5.252
4.8535
6.1181
5.7196
5.6762
6.0747
7.4082
7.8067
4.386
3.9875
7.8162
7.1962
6.5762
2.3291
5.135
-1.5
-1.5
-0.5
-0.5
-5.5
3
2.5
4
1.5
4.5
1
5.5
0
-1.5
-2
-2
-3
-3
-3.5
-4.5
2.4174
3.1077
3.0826
2.3923
4.5826
3.8923
0.9174
1.6077
3.9174
4.6077
1.5826
0.8923
5.5
6.12
5.5
-3.31
-3.31
8
8
8
8
8
8
14
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
341
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0723000001800000000000000000000000000000000300000000000000000010000001E0040000001AC04819800320E80000400980620D208002208002020040088010408A80CA63284311A823A20A4C01108AA1F88C8A08E20000010002004004000002000400800000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2,6-dibromo-4-cyano-phenyl) octanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
octanoic acid (2,6-dibromo-4-cyanophenyl) ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2,6-dibromo-4-cyanophenyl) octanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[2,6-bis(bromanyl)-4-cyano-phenyl] octanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
caprylic acid (2,6-dibromo-4-cyano-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DQKWXTIYGWPGOO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
402.960556
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H17Br2NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
403.10898
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
50.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
400.962603
20
0
0
0
0
0
0
0
1
1