(Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid

C13H14BrNO3 — CID 125485320

IUPAC(Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid
SMILESCC/C(C(=O)O)=C(\C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-3-11(13(17)18)8(2)15-12(16)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)/b11-8-
InChIKeyVOMNXNRPKOYDJX-FLIBITNWSA-N
MW312.16 g/mol
LogP2.95
Rot. Bonds4

About (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid

(Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 125485320) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid
PubChem CID125485320
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid
SMILESCC/C(C(=O)O)=C(\C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-3-11(13(17)18)8(2)15-12(16)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)/b11-8-
InChIKeyVOMNXNRPKOYDJX-FLIBITNWSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
4-bromo-N-(2-oxopropyl)benzamide
CID 64997331
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
1-(4-bromophenyl)ethanone;butane
CID 69403420
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-[4-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]propanamide
CID 54790881
4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide
CID 10566473
2-acetamido-3-(4-bromophenyl)but-2-enoic acid
CID 54258491
benzene;1-(4-bromophenyl)ethanone
CID 174710467
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
CID 4000278
4-bromo-N-[(Z)-butylideneamino]benzamide
CID 6262530

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid (CID 125485320) is (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid is CC/C(C(=O)O)=C(\C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is VOMNXNRPKOYDJX-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-11(13(17)18)8(2)15-12(16)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)/b11-8-.
What are the key properties of (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid?
(Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 125485320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).