(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C19H9Cl2N3O5 — CID 126218861

IUPAC(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H9Cl2N3O5/c20-16-9-17(21)18(24(27)28)8-15(16)19-6-5-14(29-19)7-12(10-22)11-1-3-13(4-2-11)23(25)26/h1-9H/b12-7-
InChIKeyRHUVFGHHKDWUCP-GHXNOFRVSA-N
MW430.20 g/mol
LogP6.13
Rot. Bonds5

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

(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126218861) has the molecular formula C19H9Cl2N3O5 and a molecular weight of 430.20 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126218861
Molecular FormulaC19H9Cl2N3O5
Molecular Weight430.20 g/mol
Exact Mass428.99
IUPAC Name(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H9Cl2N3O5/c20-16-9-17(21)18(24(27)28)8-15(16)19-6-5-14(29-19)7-12(10-22)11-1-3-13(4-2-11)23(25)26/h1-9H/b12-7-
InChIKeyRHUVFGHHKDWUCP-GHXNOFRVSA-N
XLogP6.13
TPSA123.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.20
LogP ≤ 56.13
H-Bond Donors ≤ 50
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

4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
4-[(E)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967455
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126218861) is (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is RHUVFGHHKDWUCP-GHXNOFRVSA-N. The full InChI is InChI=1S/C19H9Cl2N3O5/c20-16-9-17(21)18(24(27)28)8-15(16)19-6-5-14(29-19)7-12(10-22)11-1-3-13(4-2-11)23(25)26/h1-9H/b12-7-.
What are the key properties of (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 430.20 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126218861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).