(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide

C17H10Cl2N4O3 — CID 6280065

IUPAC(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N/N=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-14-5-4-12(16(19)8-14)10-21-22-17(24)13(9-20)6-11-2-1-3-15(7-11)23(25)26/h1-8,10H,(H,22,24)/b13-6+,21-10-
InChIKeyOJGXQUKIQKDLFC-DFFUUUHGSA-N
MW389.20 g/mol
LogP3.96
Rot. Bonds5

About (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide

(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6280065) has the molecular formula C17H10Cl2N4O3 and a molecular weight of 389.20 g/mol. Its IUPAC name is (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID6280065
Molecular FormulaC17H10Cl2N4O3
Molecular Weight389.20 g/mol
Exact Mass388.01
IUPAC Name(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N/N=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-14-5-4-12(16(19)8-14)10-21-22-17(24)13(9-20)6-11-2-1-3-15(7-11)23(25)26/h1-8,10H,(H,22,24)/b13-6+,21-10-
InChIKeyOJGXQUKIQKDLFC-DFFUUUHGSA-N
XLogP3.96
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
CID 135821742
N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94833575
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide
CID 3711128
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360
2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4673747
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134486
N-(3-chlorophenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 606165
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide (CID 6280065) is (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide is N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N/N=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is OJGXQUKIQKDLFC-DFFUUUHGSA-N. The full InChI is InChI=1S/C17H10Cl2N4O3/c18-14-5-4-12(16(19)8-14)10-21-22-17(24)13(9-20)6-11-2-1-3-15(7-11)23(25)26/h1-8,10H,(H,22,24)/b13-6+,21-10-.
What are the key properties of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 389.20 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6280065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).