2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide

C11H14ClN3O3 — CID 113250953

IUPAC2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
SMILESCC(C)(C)CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-11(2,3)6-14-10(16)7-4-9(12)13-5-8(7)15(17)18/h4-5H,6H2,1-3H3,(H,14,16)
InChIKeyFEGBKUMXARCFIM-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.42
Rot. Bonds3

About 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide

2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide (PubChem CID 113250953) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
PubChem CID113250953
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
SMILESCC(C)(C)CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-11(2,3)6-14-10(16)7-4-9(12)13-5-8(7)15(17)18/h4-5H,6H2,1-3H3,(H,14,16)
InChIKeyFEGBKUMXARCFIM-UHFFFAOYSA-N
XLogP2.42
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
2-chloro-N-(2-ethoxypropyl)-5-nitropyridine-4-carboxamide
CID 113251137
2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556
2-chloro-N-[1-(hydroxymethyl)cyclopropyl]-5-nitropyridine-4-carboxamide
CID 103881089
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732129
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103734127
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733138
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide (CID 113250953) is 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide is CC(C)(C)CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide?
The InChIKey is FEGBKUMXARCFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-11(2,3)6-14-10(16)7-4-9(12)13-5-8(7)15(17)18/h4-5H,6H2,1-3H3,(H,14,16).
What are the key properties of 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide?
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide has a molecular weight of 271.70 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 113250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).