1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

C13H14BrNO3 — CID 113312051

IUPAC1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-2-3-9(6-10(8)14)11(16)15-7-13(4-5-13)12(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBAZQZDUJRXXXJW-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.35
Rot. Bonds4

About 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312051) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312051
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-2-3-9(6-10(8)14)11(16)15-7-13(4-5-13)12(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBAZQZDUJRXXXJW-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzamide
CID 115701184
3-bromo-4-methyl-N-[(1-methylcyclopentyl)methyl]benzamide
CID 81472478
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449901
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
1-[[(5-methylfuran-3-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 114819162
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
1-[[(4-chloro-3-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107998056
1-[(1H-indole-6-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449311

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 113312051) is 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1Br.
What is the InChIKey of 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BAZQZDUJRXXXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-2-3-9(6-10(8)14)11(16)15-7-13(4-5-13)12(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).