1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid

C18H14BrNO4 — CID 70256965

IUPAC1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1C(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H14BrNO4/c19-13-8-4-7-12(9-13)15(21)14-10-18(14,17(23)24)20-16(22)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,20,22)(H,23,24)
InChIKeyVSGPTYPLRIXKMC-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.91
Rot. Bonds5

About 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid

1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 70256965) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid
PubChem CID70256965
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1C(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H14BrNO4/c19-13-8-4-7-12(9-13)15(21)14-10-18(14,17(23)24)20-16(22)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,20,22)(H,23,24)
InChIKeyVSGPTYPLRIXKMC-UHFFFAOYSA-N
XLogP2.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzamido-2-(3-chlorobenzoyl)cyclopropane-1-carboxylic acid
CID 70256454
1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84558954
N-benzoyl-3-bromobenzamide
CID 118577200
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
(3-bromophenyl)-(oxiran-2-yl)methanone
CID 116826508
(3-bromophenyl)-(oxan-4-yl)methanone
CID 63934842
1-[(3-methylbenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559404
(1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid
CID 101111926
azetidin-2-yl-(3-bromophenyl)methanone
CID 84701782
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808918

Frequently Asked Questions

What is the IUPAC name of 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid (CID 70256965) is 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1C(=O)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is VSGPTYPLRIXKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c19-13-8-4-7-12(9-13)15(21)14-10-18(14,17(23)24)20-16(22)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,20,22)(H,23,24).
What are the key properties of 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid?
1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 388.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70256965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).