(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C20H10ClN3O6 — CID 21381746

IUPAC(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H10ClN3O6/c21-18-10-15(24(28)29)4-6-17(18)19-7-5-16(30-19)9-13(11-22)20(25)12-2-1-3-14(8-12)23(26)27/h1-10H/b13-9+
InChIKeyRBCVSARTTIJBGW-UKTHLTGXSA-N
MW423.77 g/mol
LogP5.21
Rot. Bonds6

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

(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381746) has the molecular formula C20H10ClN3O6 and a molecular weight of 423.77 g/mol. Its IUPAC name is (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381746
Molecular FormulaC20H10ClN3O6
Molecular Weight423.77 g/mol
Exact Mass423.03
IUPAC Name(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H10ClN3O6/c21-18-10-15(24(28)29)4-6-17(18)19-7-5-16(30-19)9-13(11-22)20(25)12-2-1-3-14(8-12)23(26)27/h1-10H/b13-9+
InChIKeyRBCVSARTTIJBGW-UKTHLTGXSA-N
XLogP5.21
TPSA140.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 1178608
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 3444299
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1128259
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170911967

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381746) is (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is RBCVSARTTIJBGW-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H10ClN3O6/c21-18-10-15(24(28)29)4-6-17(18)19-7-5-16(30-19)9-13(11-22)20(25)12-2-1-3-14(8-12)23(26)27/h1-10H/b13-9+.
What are the key properties of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 423.77 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).