2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid

C12H14BrNO2 — CID 103251380

IUPAC2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC2CCC2C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-7-2-3-8(6-10(7)13)14-11-5-4-9(11)12(15)16/h2-3,6,9,11,14H,4-5H2,1H3,(H,15,16)
InChIKeyCOAHYRRPABKYIQ-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.03
Rot. Bonds3

About 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid

2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid (PubChem CID 103251380) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid
PubChem CID103251380
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC2CCC2C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-7-2-3-8(6-10(7)13)14-11-5-4-9(11)12(15)16/h2-3,6,9,11,14H,4-5H2,1H3,(H,15,16)
InChIKeyCOAHYRRPABKYIQ-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-methyl-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103246962
2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103254014
2-(3-bromoanilino)cyclobutane-1-carboxylic acid
CID 103234478
(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine
CID 97358653
2-(4-phenylanilino)cyclobutane-1-carboxylic acid
CID 103230394
2-(2,6-dibromoanilino)cyclobutane-1-carboxylic acid
CID 107601036
2-(2,4-dibromoanilino)cyclobutane-1-carboxylic acid
CID 103247268
4-[(3-bromo-4-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79215986
2-(9H-fluoren-2-ylamino)cyclobutane-1-carboxylic acid
CID 103232769
2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103255428
trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6959180
N-(3-bromo-4-methylphenyl)thian-4-amine
CID 63333541

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid (CID 103251380) is 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid is Cc1ccc(NC2CCC2C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid?
The InChIKey is COAHYRRPABKYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-2-3-8(6-10(7)13)14-11-5-4-9(11)12(15)16/h2-3,6,9,11,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid?
2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid has a molecular weight of 284.15 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 2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103251380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).