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

C16H10BrN2O5- — CID 7478120

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

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

(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7478120) has the molecular formula C16H10BrN2O5- and a molecular weight of 390.17 g/mol. Its IUPAC name is (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7478120
Molecular FormulaC16H10BrN2O5-
Molecular Weight390.17 g/mol
Exact Mass388.98
IUPAC Name(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O5/c17-12-6-4-11(5-7-12)15(20)18-14(16(21)22)9-10-2-1-3-13(8-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/p-1/b14-9+
InChIKeyRYXDAONIUBVZAG-NTEUORMPSA-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'}

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Related Compounds

N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 6961723
N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 1333211
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 2920718
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate (CID 7478120) is (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate is O=C([O-])/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is RYXDAONIUBVZAG-NTEUORMPSA-M. The full InChI is InChI=1S/C16H11BrN2O5/c17-12-6-4-11(5-7-12)15(20)18-14(16(21)22)9-10-2-1-3-13(8-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/p-1/b14-9+.
What are the key properties of (E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
(E)-2-[(4-bromobenzoyl)amino]-3-(3-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-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7478120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).