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

C19H10BrIN2O3 — CID 126375951

IUPAC(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccc(I)cc1
InChIInChI=1S/C19H10BrIN2O3/c20-18-10-15(23(24)25)5-7-17(18)19-8-6-16(26-19)9-13(11-22)12-1-3-14(21)4-2-12/h1-10H/b13-9-
InChIKeyIBRJDAXRGZIJME-LCYFTJDESA-N
MW521.11 g/mol
LogP6.29
Rot. Bonds4

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

(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile (PubChem CID 126375951) has the molecular formula C19H10BrIN2O3 and a molecular weight of 521.11 g/mol. Its IUPAC name is (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
PubChem CID126375951
Molecular FormulaC19H10BrIN2O3
Molecular Weight521.11 g/mol
Exact Mass519.89
IUPAC Name(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccc(I)cc1
InChIInChI=1S/C19H10BrIN2O3/c20-18-10-15(23(24)25)5-7-17(18)19-8-6-16(26-19)9-13(11-22)12-1-3-14(21)4-2-12/h1-10H/b13-9-
InChIKeyIBRJDAXRGZIJME-LCYFTJDESA-N
XLogP6.29
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.11
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
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-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2212032
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
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-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile (CID 126375951) is (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccc(I)cc1.
What is the InChIKey of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is IBRJDAXRGZIJME-LCYFTJDESA-N. The full InChI is InChI=1S/C19H10BrIN2O3/c20-18-10-15(23(24)25)5-7-17(18)19-8-6-16(26-19)9-13(11-22)12-1-3-14(21)4-2-12/h1-10H/b13-9-.
What are the key properties of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile?
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 521.11 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 126375951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).