2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H13BrN2O3 — CID 2978223

IUPAC2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2ccc(Br)cc2)o1
InChIInChI=1S/C20H13BrN2O3/c1-13-2-7-17(23(24)25)11-19(13)20-9-8-18(26-20)10-15(12-22)14-3-5-16(21)6-4-14/h2-11H,1H3
InChIKeyCDSSVKCUMMIWMJ-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.99
Rot. Bonds4

About 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile

2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 2978223) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID2978223
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2ccc(Br)cc2)o1
InChIInChI=1S/C20H13BrN2O3/c1-13-2-7-17(23(24)25)11-19(13)20-9-8-18(26-20)10-15(12-22)14-3-5-16(21)6-4-14/h2-11H,1H3
InChIKeyCDSSVKCUMMIWMJ-UHFFFAOYSA-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

(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
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2212032
2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 5024762
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 2978223) is 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2ccc(Br)cc2)o1.
What is the InChIKey of 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is CDSSVKCUMMIWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c1-13-2-7-17(23(24)25)11-19(13)20-9-8-18(26-20)10-15(12-22)14-3-5-16(21)6-4-14/h2-11H,1H3.
What are the key properties of 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]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 2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2978223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).