(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile

C21H11BrN4O4 — CID 135782496

IUPAC(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C21H11BrN4O4/c22-13-5-7-17-16(10-13)21(27)25-20(24-17)12(11-23)9-14-6-8-19(30-14)15-3-1-2-4-18(15)26(28)29/h1-10H,(H,24,25,27)/b12-9+
InChIKeyQCAIFKSUHVUUFZ-FMIVXFBMSA-N
MW463.25 g/mol
LogP4.92
Rot. Bonds4

About (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 135782496) has the molecular formula C21H11BrN4O4 and a molecular weight of 463.25 g/mol. Its IUPAC name is (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID135782496
Molecular FormulaC21H11BrN4O4
Molecular Weight463.25 g/mol
Exact Mass462.00
IUPAC Name(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C21H11BrN4O4/c22-13-5-7-17-16(10-13)21(27)25-20(24-17)12(11-23)9-14-6-8-19(30-14)15-3-1-2-4-18(15)26(28)29/h1-10H,(H,24,25,27)/b12-9+
InChIKeyQCAIFKSUHVUUFZ-FMIVXFBMSA-N
XLogP4.92
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413282
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 135782554
4-[(E)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967455
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 135782649
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135782248
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
CID 7367543
2-(7-methyl-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413284
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90486045
3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525960

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 135782496) is (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc2ccc(Br)cc2c(=O)[nH]1.
What is the InChIKey of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is QCAIFKSUHVUUFZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H11BrN4O4/c22-13-5-7-17-16(10-13)21(27)25-20(24-17)12(11-23)9-14-6-8-19(30-14)15-3-1-2-4-18(15)26(28)29/h1-10H,(H,24,25,27)/b12-9+.
What are the key properties of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 463.25 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135782496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).