3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid

C11H12BrNO2 — CID 18329334

IUPAC3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1NC1CC1
InChIInChI=1S/C11H12BrNO2/c1-6-9(12)4-7(11(14)15)5-10(6)13-8-2-3-8/h4-5,8,13H,2-3H2,1H3,(H,14,15)
InChIKeyCJSIKIGOBNAFGN-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.03
Rot. Bonds3

About 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid

3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid (PubChem CID 18329334) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid
PubChem CID18329334
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1NC1CC1
InChIInChI=1S/C11H12BrNO2/c1-6-9(12)4-7(11(14)15)5-10(6)13-8-2-3-8/h4-5,8,13H,2-3H2,1H3,(H,14,15)
InChIKeyCJSIKIGOBNAFGN-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
3-bromo-N-cyclopropyl-4,5-dimethylbenzamide
CID 18457798
3-bromo-N-cyclopropyl-5-fluoro-4-methylbenzamide;3-fluoro-4-methylbenzoic acid
CID 161026057
3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
CID 82800456
3,5-dibromo-4-cyclopentyloxybenzoic acid
CID 107738683
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
CID 81488034
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528
4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 82797963
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
3-bromo-4-methyl-5-sulfinobenzoic acid
CID 165454363

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid (CID 18329334) is 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1NC1CC1.
What is the InChIKey of 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid?
The InChIKey is CJSIKIGOBNAFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-6-9(12)4-7(11(14)15)5-10(6)13-8-2-3-8/h4-5,8,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid?
3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid has a molecular weight of 270.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid is sourced from PubChem (CID 18329334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).