4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid

C14H17BrN2O3 — CID 107814156

IUPAC4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1CCCC1NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-8-3-2-4-11(8)16-14(20)17-12-7-9(13(18)19)5-6-10(12)15/h5-8,11H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBSHILTYOEHAVSW-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.46
Rot. Bonds3

About 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid

4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid (PubChem CID 107814156) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
PubChem CID107814156
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1CCCC1NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-8-3-2-4-11(8)16-14(20)17-12-7-9(13(18)19)5-6-10(12)15/h5-8,11H,2-4H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBSHILTYOEHAVSW-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61190333
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186
2-[(2-bromo-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 82766632
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
5-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279157
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
4-bromo-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281568
2-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81279700
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea
CID 51928226
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid (CID 107814156) is 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid is CC1CCCC1NC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid?
The InChIKey is BSHILTYOEHAVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-3-2-4-11(8)16-14(20)17-12-7-9(13(18)19)5-6-10(12)15/h5-8,11H,2-4H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid?
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 107814156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).