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

C19H11BrN2O3 — CID 126371455

IUPAC(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H11BrN2O3/c20-15-6-8-17(18(11-15)22(23)24)19-9-7-16(25-19)10-14(12-21)13-4-2-1-3-5-13/h1-11H/b14-10-
InChIKeyYFSQIWBVOWIMRM-UVTDQMKNSA-N
MW395.21 g/mol
LogP5.68
Rot. Bonds4

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

(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile (PubChem CID 126371455) has the molecular formula C19H11BrN2O3 and a molecular weight of 395.21 g/mol. Its IUPAC name is (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
PubChem CID126371455
Molecular FormulaC19H11BrN2O3
Molecular Weight395.21 g/mol
Exact Mass394.00
IUPAC Name(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H11BrN2O3/c20-15-6-8-17(18(11-15)22(23)24)19-9-7-16(25-19)10-14(12-21)13-4-2-1-3-5-13/h1-11H/b14-10-
InChIKeyYFSQIWBVOWIMRM-UVTDQMKNSA-N
XLogP5.68
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.21
LogP ≤ 55.68
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

3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
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-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 135782496
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
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
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 789763

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile (CID 126371455) is (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile is N#C/C(=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The InChIKey is YFSQIWBVOWIMRM-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H11BrN2O3/c20-15-6-8-17(18(11-15)22(23)24)19-9-7-16(25-19)10-14(12-21)13-4-2-1-3-5-13/h1-11H/b14-10-.
What are the key properties of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile has a molecular weight of 395.21 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126371455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).