N-(cyanomethyl)-2-methylquinoline-4-carboxamide

C13H11N3O — CID 51890088

IUPACN-(cyanomethyl)-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NCC#N)c2ccccc2n1
InChIInChI=1S/C13H11N3O/c1-9-8-11(13(17)15-7-6-14)10-4-2-3-5-12(10)16-9/h2-5,8H,7H2,1H3,(H,15,17)
InChIKeyMEGOWVSPNWCNQA-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.80
Rot. Bonds2

About N-(cyanomethyl)-2-methylquinoline-4-carboxamide

N-(cyanomethyl)-2-methylquinoline-4-carboxamide (PubChem CID 51890088) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-methylquinoline-4-carboxamide
PubChem CID51890088
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC NameN-(cyanomethyl)-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NCC#N)c2ccccc2n1
InChIInChI=1S/C13H11N3O/c1-9-8-11(13(17)15-7-6-14)10-4-2-3-5-12(10)16-9/h2-5,8H,7H2,1H3,(H,15,17)
InChIKeyMEGOWVSPNWCNQA-UHFFFAOYSA-N
XLogP1.80
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanopropyl)-2-methylquinoline-4-carboxamide
CID 55101906
N-(2-benzamidoethyl)-2-methylquinoline-4-carboxamide
CID 38202874
N-[(4-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 7959679
methyl N-[[4-[[(2-methylquinoline-4-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 18729746
N-(1-cyanoethyl)-2-methylquinoline-4-carboxamide
CID 61119261
N-(2-cyanopropan-2-yl)-2-methylquinoline-4-carboxamide
CID 54904478
N-[(1-hydroxycyclobutyl)methyl]-2-methylquinoline-4-carboxamide
CID 115643532
methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
CID 103493219
methyl 2-hydroxy-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
CID 103879325
N-(5-iodopentyl)-2-methylquinoline-4-carboxamide
CID 107322663
(2S)-2-hydroxy-4-[(2-methylquinoline-4-carbonyl)amino]butanoic acid
CID 107834591
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methylquinoline-4-carboxamide
CID 4786592

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-methylquinoline-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-methylquinoline-4-carboxamide (CID 51890088) is N-(cyanomethyl)-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)NCC#N)c2ccccc2n1.
What is the InChIKey of N-(cyanomethyl)-2-methylquinoline-4-carboxamide?
The InChIKey is MEGOWVSPNWCNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-9-8-11(13(17)15-7-6-14)10-4-2-3-5-12(10)16-9/h2-5,8H,7H2,1H3,(H,15,17).
What are the key properties of N-(cyanomethyl)-2-methylquinoline-4-carboxamide?
N-(cyanomethyl)-2-methylquinoline-4-carboxamide has a molecular weight of 225.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 51890088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).