3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C23H16BrN3O6 — CID 1362213

IUPAC3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C23H16BrN3O6/c24-19-7-2-1-6-18(19)21(28)26-20(12-14-8-10-17(11-9-14)27(32)33)22(29)25-16-5-3-4-15(13-16)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31)
InChIKeyXAVQYOYWMRKUAD-UHFFFAOYSA-N
MW510.30 g/mol
LogP4.47
Rot. Bonds7

About 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 1362213) has the molecular formula C23H16BrN3O6 and a molecular weight of 510.30 g/mol. Its IUPAC name is 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID1362213
Molecular FormulaC23H16BrN3O6
Molecular Weight510.30 g/mol
Exact Mass509.02
IUPAC Name3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C23H16BrN3O6/c24-19-7-2-1-6-18(19)21(28)26-20(12-14-8-10-17(11-9-14)27(32)33)22(29)25-16-5-3-4-15(13-16)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31)
InChIKeyXAVQYOYWMRKUAD-UHFFFAOYSA-N
XLogP4.47
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 54.47
H-Bond Donors ≤ 53
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-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1118828
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(Z)-3-(4-bromo-3-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497187
3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 2270711
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 98126242
2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496659
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 1362213) is 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br.
What is the InChIKey of 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is XAVQYOYWMRKUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O6/c24-19-7-2-1-6-18(19)21(28)26-20(12-14-8-10-17(11-9-14)27(32)33)22(29)25-16-5-3-4-15(13-16)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 510.30 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 1362213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).