2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide

C13H12Cl2N4O — CID 3711128

IUPAC2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)NN=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O/c1-19(2)8-10(6-16)13(20)18-17-7-9-3-4-11(14)5-12(9)15/h3-5,7-8H,1-2H3,(H,18,20)
InChIKeyPONOFBGBVFTSDM-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.41
Rot. Bonds4

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

2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide (PubChem CID 3711128) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide
PubChem CID3711128
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)NN=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O/c1-19(2)8-10(6-16)13(20)18-17-7-9-3-4-11(14)5-12(9)15/h3-5,7-8H,1-2H3,(H,18,20)
InChIKeyPONOFBGBVFTSDM-UHFFFAOYSA-N
XLogP2.41
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 6162520
(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
CID 6280065
[(2,4-dichlorophenyl)methylideneamino]carbamic acid
CID 70469242
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
N-(5-chloro-2-methylphenyl)-N'-[(E)-(2,4-dichlorophenyl)methylideneamino]oxamide
CID 56698653
N-(5-chloro-2-methoxyphenyl)-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 4520831
(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide
CID 135942018
N-cyclopropyl-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]oxamide
CID 6150186
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
CID 3759138
N'-[(E)-(2,4-dichlorophenyl)methylideneamino]-N-(2,4,6-trimethylphenyl)oxamide
CID 6871449
N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 6084385
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 40609257

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide (CID 3711128) is 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide is CN(C)C=C(C#N)C(=O)NN=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide?
The InChIKey is PONOFBGBVFTSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c1-19(2)8-10(6-16)13(20)18-17-7-9-3-4-11(14)5-12(9)15/h3-5,7-8H,1-2H3,(H,18,20).
What are the key properties of 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide?
2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide has a molecular weight of 311.17 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 3711128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).