(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate

C16H10BrN2O5- — CID 6961723

IUPAC(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O5/c17-12-3-1-2-11(9-12)15(20)18-14(16(21)22)8-10-4-6-13(7-5-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/p-1/b14-8+
InChIKeyQDWLPOHQONGJRV-RIYZIHGNSA-M
MW390.17 g/mol
LogP1.88
Rot. Bonds5

About (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate

(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 6961723) has the molecular formula C16H10BrN2O5- and a molecular weight of 390.17 g/mol. Its IUPAC name is (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
PubChem CID6961723
Molecular FormulaC16H10BrN2O5-
Molecular Weight390.17 g/mol
Exact Mass388.98
IUPAC Name(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O5/c17-12-3-1-2-11(9-12)15(20)18-14(16(21)22)8-10-4-6-13(7-5-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/p-1/b14-8+
InChIKeyQDWLPOHQONGJRV-RIYZIHGNSA-M
XLogP1.88
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 46498685
(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 92848532
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 2920718
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
3-bromo-N-[(E)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 7183815
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
CID 25424854
N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207080
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate (CID 6961723) is (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate is O=C([O-])/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is QDWLPOHQONGJRV-RIYZIHGNSA-M. The full InChI is InChI=1S/C16H11BrN2O5/c17-12-3-1-2-11(9-12)15(20)18-14(16(21)22)8-10-4-6-13(7-5-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/p-1/b14-8+.
What are the key properties of (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 390.17 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6961723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).