2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid

C14H17BrN2O3 — CID 114901058

IUPAC2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NC1CCCCC1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c15-8-5-6-9(13(16)18)12(7-8)17-11-4-2-1-3-10(11)14(19)20/h5-7,10-11,17H,1-4H2,(H2,16,18)(H,19,20)
InChIKeyBFLJACFVAIFRFT-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.60
Rot. Bonds4

About 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid

2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid (PubChem CID 114901058) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
PubChem CID114901058
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NC1CCCCC1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c15-8-5-6-9(13(16)18)12(7-8)17-11-4-2-1-3-10(11)14(19)20/h5-7,10-11,17H,1-4H2,(H2,16,18)(H,19,20)
InChIKeyBFLJACFVAIFRFT-UHFFFAOYSA-N
XLogP2.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 65484778
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
2-(2,4-dibromoanilino)cyclobutane-1-carboxylic acid
CID 103247268
2-[(2,4-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 107938073
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
CID 114902918
2-[(4-bromo-2-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 115368666
4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
2-[(3-carbamoyl-6-methyl-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64817622
2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide
CID 107938989
2-[(4-bromo-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 115368665
2-(4-carbamoylanilino)cyclopentane-1-carboxylic acid
CID 64817627

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid (CID 114901058) is 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid is NC(=O)c1ccc(Br)cc1NC1CCCCC1C(=O)O.
What is the InChIKey of 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is BFLJACFVAIFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-8-5-6-9(13(16)18)12(7-8)17-11-4-2-1-3-10(11)14(19)20/h5-7,10-11,17H,1-4H2,(H2,16,18)(H,19,20).
What are the key properties of 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid?
2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114901058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).