N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide

C8H9N3O — CID 130645768

IUPACN-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)NCC#N
InChIInChI=1S/C8H9N3O/c1-6-7(2-4-10-6)8(12)11-5-3-9/h2,4,10H,5H2,1H3,(H,11,12)
InChIKeyPLOXKQJWBXBQNV-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.58
Rot. Bonds2

About N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide

N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 130645768) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide
PubChem CID130645768
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC NameN-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)NCC#N
InChIInChI=1S/C8H9N3O/c1-6-7(2-4-10-6)8(12)11-5-3-9/h2,4,10H,5H2,1H3,(H,11,12)
InChIKeyPLOXKQJWBXBQNV-UHFFFAOYSA-N
XLogP0.58
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-hydroxypropyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 130678662
2-methyl-N-(3-methylbutyl)-1H-pyrrole-3-carboxamide
CID 110695748
2-methyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-3-carboxamide
CID 110695685
N-[2-[ethyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]ethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 99828673
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
CID 82472071
N-(cyanomethyl)-2,5-dihydroxybenzamide
CID 103892329
2-methyl-N-(2-pyrrolidin-3-ylethyl)-1H-pyrrole-3-carboxamide
CID 119537626
N-(cyanomethyl)-6-methyl-2-oxo-5-propyl-1H-pyridine-3-carboxamide
CID 125490546
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 110695717
N-(cyanomethyl)-2-propylsulfonylbenzamide
CID 17224796
N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide
CID 130662590

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide (CID 130645768) is N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide is Cc1[nH]ccc1C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is PLOXKQJWBXBQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-6-7(2-4-10-6)8(12)11-5-3-9/h2,4,10H,5H2,1H3,(H,11,12).
What are the key properties of N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide?
N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 163.18 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 130645768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).