4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide

C11H12ClN3O — CID 103758603

IUPAC4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)N(CC#N)C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C11H12ClN3O/c1-8(2)15(6-4-13)11(16)10-7-9(12)3-5-14-10/h3,5,7-8H,6H2,1-2H3
InChIKeyWRLYAUBXAJEWPN-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.11
Rot. Bonds3

About 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide

4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 103758603) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide
PubChem CID103758603
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)N(CC#N)C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C11H12ClN3O/c1-8(2)15(6-4-13)11(16)10-7-9(12)3-5-14-10/h3,5,7-8H,6H2,1-2H3
InChIKeyWRLYAUBXAJEWPN-UHFFFAOYSA-N
XLogP2.11
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-propan-2-yl-N-prop-2-enylpyridine-2-carboxamide
CID 60746396
4-chloro-N-(2-cyanopropyl)-N-methylpyridine-2-carboxamide
CID 61053221
N-(cyanomethyl)-2-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 65199875
5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 103758627
4-chloro-N-(2-cyanoethyl)-N-cyclopropylpyridine-2-carboxamide
CID 61053675
4-chloro-N-(1-cyclopropylethyl)-N-methylpyridine-2-carboxamide
CID 43420571
2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
CID 103758649
N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
CID 79016917
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylfuran-3-carboxamide
CID 106684802
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
4-cyano-N,N-di(propan-2-yl)pyridine-2-carboxamide
CID 11031719
4-chloro-N-[(1-hydroxycyclopentyl)methyl]-N-methylpyridine-2-carboxamide
CID 113322275

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide (CID 103758603) is 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide is CC(C)N(CC#N)C(=O)c1cc(Cl)ccn1.
What is the InChIKey of 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is WRLYAUBXAJEWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-8(2)15(6-4-13)11(16)10-7-9(12)3-5-14-10/h3,5,7-8H,6H2,1-2H3.
What are the key properties of 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide?
4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 237.69 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyanomethyl)-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 103758603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).