2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide

C11H11ClN4O3 — CID 103758649

IUPAC2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)N(CC#N)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O3/c1-7(2)15(4-3-13)11(17)8-5-10(12)14-6-9(8)16(18)19/h5-7H,4H2,1-2H3
InChIKeyXCJCGMDLCSBOAR-UHFFFAOYSA-N
MW282.69 g/mol
LogP2.02
Rot. Bonds4

About 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide

2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide (PubChem CID 103758649) has the molecular formula C11H11ClN4O3 and a molecular weight of 282.69 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
PubChem CID103758649
Molecular FormulaC11H11ClN4O3
Molecular Weight282.69 g/mol
Exact Mass282.05
IUPAC Name2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)N(CC#N)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O3/c1-7(2)15(4-3-13)11(17)8-5-10(12)14-6-9(8)16(18)19/h5-7H,4H2,1-2H3
InChIKeyXCJCGMDLCSBOAR-UHFFFAOYSA-N
XLogP2.02
TPSA100.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 103771796
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2-chloro-N-(2-ethoxypropyl)-5-nitropyridine-4-carboxamide
CID 113251137
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide (CID 103758649) is 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide is CC(C)N(CC#N)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide?
The InChIKey is XCJCGMDLCSBOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3/c1-7(2)15(4-3-13)11(17)8-5-10(12)14-6-9(8)16(18)19/h5-7H,4H2,1-2H3.
What are the key properties of 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide?
2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide has a molecular weight of 282.69 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 103758649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).