(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile

C16H8Cl2N2O3 — CID 21204807

IUPAC(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl2N2O3/c17-12-3-6-14(15(18)8-12)16(21)11(9-19)7-10-1-4-13(5-2-10)20(22)23/h1-8H/b11-7+
InChIKeyHVCVKTBIWCIHHH-YRNVUSSQSA-N
MW347.16 g/mol
LogP4.69
Rot. Bonds4

About (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile

(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 21204807) has the molecular formula C16H8Cl2N2O3 and a molecular weight of 347.16 g/mol. Its IUPAC name is (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID21204807
Molecular FormulaC16H8Cl2N2O3
Molecular Weight347.16 g/mol
Exact Mass345.99
IUPAC Name(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl2N2O3/c17-12-3-6-14(15(18)8-12)16(21)11(9-19)7-10-1-4-13(5-2-10)20(22)23/h1-8H/b11-7+
InChIKeyHVCVKTBIWCIHHH-YRNVUSSQSA-N
XLogP4.69
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
2-(2,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710166
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4275240
[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 3478562
2,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3591876
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile
CID 55837424

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile (CID 21204807) is (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is HVCVKTBIWCIHHH-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H8Cl2N2O3/c17-12-3-6-14(15(18)8-12)16(21)11(9-19)7-10-1-4-13(5-2-10)20(22)23/h1-8H/b11-7+.
What are the key properties of (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile?
(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 347.16 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 21204807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).