(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C20H13BrN2O3 — CID 2212032

IUPAC(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)cc1Br
InChIInChI=1S/C20H13BrN2O3/c1-13-2-3-15(11-19(13)21)20-9-8-18(26-20)10-16(12-22)14-4-6-17(7-5-14)23(24)25/h2-11H,1H3/b16-10-
InChIKeyHMUNKOYFDBZMRN-YBEGLDIGSA-N
MW409.24 g/mol
LogP5.99
Rot. Bonds4

About (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 2212032) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID2212032
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)cc1Br
InChIInChI=1S/C20H13BrN2O3/c1-13-2-3-15(11-19(13)21)20-9-8-18(26-20)10-16(12-22)14-4-6-17(7-5-14)23(24)25/h2-11H,1H3/b16-10-
InChIKeyHMUNKOYFDBZMRN-YBEGLDIGSA-N
XLogP5.99
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
(Z)-2-(3-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126397647
2-(2,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710166
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 2212032) is (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)cc1Br.
What is the InChIKey of (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is HMUNKOYFDBZMRN-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c1-13-2-3-15(11-19(13)21)20-9-8-18(26-20)10-16(12-22)14-4-6-17(7-5-14)23(24)25/h2-11H,1H3/b16-10-.
What are the key properties of (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 409.24 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2212032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).