N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide

C14H16ClN3O — CID 23275175

IUPACN-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
SMILESCc1cc(Cl)ccc1NN=C(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C14H16ClN3O/c1-9-7-10(15)5-6-11(9)17-18-12(8-16)13(19)14(2,3)4/h5-7,17H,1-4H3
InChIKeyVZWQHTJKVPYPNT-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.56
Rot. Bonds3

About N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide

N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide (PubChem CID 23275175) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide.

Molecular Properties

Compound NameN-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
PubChem CID23275175
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC NameN-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
SMILESCc1cc(Cl)ccc1NN=C(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C14H16ClN3O/c1-9-7-10(15)5-6-11(9)17-18-12(8-16)13(19)14(2,3)4/h5-7,17H,1-4H3
InChIKeyVZWQHTJKVPYPNT-UHFFFAOYSA-N
XLogP3.56
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
CID 57376629
(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 171377360
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
4-chloro-N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-methylaniline
CID 6278168
N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67710255

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
The IUPAC name of N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide (CID 23275175) is N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide.
What is the SMILES notation for N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
The canonical SMILES for N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide is Cc1cc(Cl)ccc1NN=C(C#N)C(=O)C(C)(C)C.
What is the InChIKey of N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
The InChIKey is VZWQHTJKVPYPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9-7-10(15)5-6-11(9)17-18-12(8-16)13(19)14(2,3)4/h5-7,17H,1-4H3.
What are the key properties of N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide has a molecular weight of 277.76 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide is sourced from PubChem (CID 23275175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).