3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid

C14H15BrN2O2 — CID 114900998

IUPAC3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H15BrN2O2/c15-11-5-4-10(8-16)13(7-11)17-12-3-1-2-9(6-12)14(18)19/h4-5,7,9,12,17H,1-3,6H2,(H,18,19)
InChIKeyXMCPOJQKZCISJR-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.38
Rot. Bonds3

About 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid

3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid (PubChem CID 114900998) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
PubChem CID114900998
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H15BrN2O2/c15-11-5-4-10(8-16)13(7-11)17-12-3-1-2-9(6-12)14(18)19/h4-5,7,9,12,17H,1-3,6H2,(H,18,19)
InChIKeyXMCPOJQKZCISJR-UHFFFAOYSA-N
XLogP3.38
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
CID 112740196
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
CID 107908502
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676308
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
CID 107797519
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107729349

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid (CID 114900998) is 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid is N#Cc1ccc(Br)cc1NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
The InChIKey is XMCPOJQKZCISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-11-5-4-10(8-16)13(7-11)17-12-3-1-2-9(6-12)14(18)19/h4-5,7,9,12,17H,1-3,6H2,(H,18,19).
What are the key properties of 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114900998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).