2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid

C13H13BrN2O2 — CID 114901056

IUPAC2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC1CCCC1C(=O)O
InChIInChI=1S/C13H13BrN2O2/c14-9-5-4-8(7-15)12(6-9)16-11-3-1-2-10(11)13(17)18/h4-6,10-11,16H,1-3H2,(H,17,18)
InChIKeyXSWSUZFYDHMPMR-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.99
Rot. Bonds3

About 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid

2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid (PubChem CID 114901056) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
PubChem CID114901056
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC1CCCC1C(=O)O
InChIInChI=1S/C13H13BrN2O2/c14-9-5-4-8(7-15)12(6-9)16-11-3-1-2-10(11)13(17)18/h4-6,10-11,16H,1-3H2,(H,17,18)
InChIKeyXSWSUZFYDHMPMR-UHFFFAOYSA-N
XLogP2.99
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
CID 112740196
cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide
CID 129358528
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 114901058
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
CID 107908502
2-(2-cyanoanilino)cyclobutane-1-carboxylic acid
CID 103234319
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 65484778
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 64818204
2-(2,4-dibromoanilino)cyclobutane-1-carboxylic acid
CID 103247268
2-[(2,4-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 107938073

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid (CID 114901056) is 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid is N#Cc1ccc(Br)cc1NC1CCCC1C(=O)O.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid?
The InChIKey is XSWSUZFYDHMPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-9-5-4-8(7-15)12(6-9)16-11-3-1-2-10(11)13(17)18/h4-6,10-11,16H,1-3H2,(H,17,18).
What are the key properties of 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid?
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114901056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).