N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide

C15H12ClN5O — CID 168607949

IUPACN-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1Cl
InChIInChI=1S/C15H12ClN5O/c1-2-3-15(22)21-13-5-4-11(6-12(13)16)20-14(9-19)10(7-17)8-18/h4-6,20H,2-3H2,1H3,(H,21,22)
InChIKeyPLPZCYIXNOMSNO-UHFFFAOYSA-N
MW313.75 g/mol
LogP3.32
Rot. Bonds5

About N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide

N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide (PubChem CID 168607949) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
PubChem CID168607949
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC NameN-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1Cl
InChIInChI=1S/C15H12ClN5O/c1-2-3-15(22)21-13-5-4-11(6-12(13)16)20-14(9-19)10(7-17)8-18/h4-6,20H,2-3H2,1H3,(H,21,22)
InChIKeyPLPZCYIXNOMSNO-UHFFFAOYSA-N
XLogP3.32
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide
CID 169339175
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
N-[2-methoxy-5-(1,2,2-tricyanoethenylamino)phenyl]pentanamide
CID 168607043
N-(2-chloro-4-hydroxyphenyl)butanamide
CID 64789093
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119
N-(4-acetamido-3-chlorophenyl)-3-chloropropanamide
CID 43167983
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide
CID 168538298
N-[4-(butanoylamino)-3-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 30309064
2-chloro-N-[3-chloro-4-[(2-chloroacetyl)amino]phenyl]acetamide
CID 4608777

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
The IUPAC name of N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide (CID 168607949) is N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide.
What is the SMILES notation for N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
The canonical SMILES for N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide is CCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
The InChIKey is PLPZCYIXNOMSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-2-3-15(22)21-13-5-4-11(6-12(13)16)20-14(9-19)10(7-17)8-18/h4-6,20H,2-3H2,1H3,(H,21,22).
What are the key properties of N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide?
N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide has a molecular weight of 313.75 g/mol, XLogP of 3.32, 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-(1,2,2-tricyanoethenylamino)phenyl]butanamide is sourced from PubChem (CID 168607949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).