4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid

C15H14BrNO3 — CID 79210064

IUPAC4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(C=Cc1ccc(Br)cc1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H14BrNO3/c16-12-5-1-10(2-6-12)3-8-14(18)17-13-7-4-11(9-13)15(19)20/h1-8,11,13H,9H2,(H,17,18)(H,19,20)
InChIKeyCWQQYAVGJVDIJZ-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.61
Rot. Bonds4

About 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid

4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79210064) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79210064
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(C=Cc1ccc(Br)cc1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H14BrNO3/c16-12-5-1-10(2-6-12)3-8-14(18)17-13-7-4-11(9-13)15(19)20/h1-8,11,13H,9H2,(H,17,18)(H,19,20)
InChIKeyCWQQYAVGJVDIJZ-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-phenylprop-2-enoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209369
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 115344534
4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79209352
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109962
4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79192531
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide
CID 118987936
4-[(4-bromo-2-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210007
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103860499

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79210064) is 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(C=Cc1ccc(Br)cc1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is CWQQYAVGJVDIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-12-5-1-10(2-6-12)3-8-14(18)17-13-7-4-11(9-13)15(19)20/h1-8,11,13H,9H2,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79210064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).