1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid

C17H14BrNO3 — CID 84558954

IUPAC1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H14BrNO3/c18-13-8-4-7-12(9-13)15(20)19-17(16(21)22)10-14(17)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)(H,21,22)
InChIKeySZCPIQRWXZQNPX-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.19
Rot. Bonds4

About 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid

1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 84558954) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID84558954
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H14BrNO3/c18-13-8-4-7-12(9-13)15(20)19-17(16(21)22)10-14(17)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)(H,21,22)
InChIKeySZCPIQRWXZQNPX-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methylbenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559404
1-benzamido-2-(3-bromobenzoyl)cyclopropane-1-carboxylic acid
CID 70256965
2-phenyl-1-(thiophene-2-carbonylamino)cyclopropane-1-carboxylic acid
CID 84559514
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
N-benzoyl-3-bromobenzamide
CID 118577200
trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 176961744
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
1-benzamido-2-(3-chlorobenzoyl)cyclopropane-1-carboxylic acid
CID 70256454
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide
CID 5497279
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84562022
methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808918

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid (CID 84558954) is 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is SZCPIQRWXZQNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-13-8-4-7-12(9-13)15(20)19-17(16(21)22)10-14(17)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)(H,21,22).
What are the key properties of 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 360.21 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 84558954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).