N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide

C13H12ClN5O — CID 169339175

IUPACN-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NN=C(C#N)C#N)cc1Cl
InChIInChI=1S/C13H12ClN5O/c1-2-3-13(20)17-12-5-4-9(6-11(12)14)18-19-10(7-15)8-16/h4-6,18H,2-3H2,1H3,(H,17,20)
InChIKeyUIXBGQFEOOZRNL-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.89
Rot. Bonds5

About N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide

N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide (PubChem CID 169339175) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide
PubChem CID169339175
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC NameN-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NN=C(C#N)C#N)cc1Cl
InChIInChI=1S/C13H12ClN5O/c1-2-3-13(20)17-12-5-4-9(6-11(12)14)18-19-10(7-15)8-16/h4-6,18H,2-3H2,1H3,(H,17,20)
InChIKeyUIXBGQFEOOZRNL-UHFFFAOYSA-N
XLogP2.89
TPSA101.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168607949
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
N-(2-chloro-4-hydroxyphenyl)butanamide
CID 64789093
N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide
CID 168538298
2-chloro-5-[2-(dicyanomethylidene)hydrazinyl]-N,N-dimethylbenzamide
CID 169338231
N-(4-acetamido-3-chlorophenyl)-3-chloropropanamide
CID 43167983
2-[[3-chloro-4-(dimethylamino)phenyl]hydrazinylidene]propanedinitrile
CID 169337979
N-[4-(butanoylamino)-3-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 30309064
N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide
CID 20826650
N-[2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169344602
N-(2-chloro-4-hydroxyphenyl)nonanamide
CID 65427497

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide?
The IUPAC name of N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide (CID 169339175) is N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide.
What is the SMILES notation for N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide?
The canonical SMILES for N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide is CCCC(=O)Nc1ccc(NN=C(C#N)C#N)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide?
The InChIKey is UIXBGQFEOOZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-2-3-13(20)17-12-5-4-9(6-11(12)14)18-19-10(7-15)8-16/h4-6,18H,2-3H2,1H3,(H,17,20).
What are the key properties of N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide?
N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide has a molecular weight of 289.73 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide is sourced from PubChem (CID 169339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).