2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C21H12BrN3O6 — CID 45465707

IUPAC2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H12BrN3O6/c22-17-10-13(25(29)30)5-7-15(17)19-8-6-14(31-19)9-12(11-23)20(26)24-18-4-2-1-3-16(18)21(27)28/h1-10H,(H,24,26)(H,27,28)/b12-9+
InChIKeyIBVGDWAMTXBWIF-FMIVXFBMSA-N
MW482.25 g/mol
LogP4.86
Rot. Bonds6

About 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 45465707) has the molecular formula C21H12BrN3O6 and a molecular weight of 482.25 g/mol. Its IUPAC name is 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID45465707
Molecular FormulaC21H12BrN3O6
Molecular Weight482.25 g/mol
Exact Mass480.99
IUPAC Name2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H12BrN3O6/c22-17-10-13(25(29)30)5-7-15(17)19-8-6-14(31-19)9-12(11-23)20(26)24-18-4-2-1-3-16(18)21(27)28/h1-10H,(H,24,26)(H,27,28)/b12-9+
InChIKeyIBVGDWAMTXBWIF-FMIVXFBMSA-N
XLogP4.86
TPSA146.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 18863845
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331249
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1128259
(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827
(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2275178
2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 45465707) is 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is IBVGDWAMTXBWIF-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H12BrN3O6/c22-17-10-13(25(29)30)5-7-15(17)19-8-6-14(31-19)9-12(11-23)20(26)24-18-4-2-1-3-16(18)21(27)28/h1-10H,(H,24,26)(H,27,28)/b12-9+.
What are the key properties of 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 482.25 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 45465707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).