2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide

C12H9ClN4O3 — CID 106934906

IUPAC2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C12H9ClN4O3/c1-16(8-2-5-14-6-3-8)12(18)9-4-7-15-11(13)10(9)17(19)20/h2-7H,1H3
InChIKeyDUMJHRZHYMDKMG-UHFFFAOYSA-N
MW292.68 g/mol
LogP2.31
Rot. Bonds3

About 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide

2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide (PubChem CID 106934906) has the molecular formula C12H9ClN4O3 and a molecular weight of 292.68 g/mol. Its IUPAC name is 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
PubChem CID106934906
Molecular FormulaC12H9ClN4O3
Molecular Weight292.68 g/mol
Exact Mass292.04
IUPAC Name2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C12H9ClN4O3/c1-16(8-2-5-14-6-3-8)12(18)9-4-7-15-11(13)10(9)17(19)20/h2-7H,1H3
InChIKeyDUMJHRZHYMDKMG-UHFFFAOYSA-N
XLogP2.31
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-fluorophenyl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64857632
2-chloro-N-methyl-N-pyridin-4-ylpyridine-3-carboxamide
CID 106934859
2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
CID 64856669
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-N-methyl-N-(2-methylsulfonylethyl)-3-nitropyridine-4-carboxamide
CID 79208594
2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide
CID 102978941
2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 64857246
2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
CID 114277069
2-chloro-N-methyl-3-nitro-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 79208597
2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid
CID 175487239
2-amino-N-methyl-5-nitro-N-pyridin-4-ylbenzamide
CID 106937177
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64865935

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide (CID 106934906) is 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide is CN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])c1ccncc1.
What is the InChIKey of 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide?
The InChIKey is DUMJHRZHYMDKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3/c1-16(8-2-5-14-6-3-8)12(18)9-4-7-15-11(13)10(9)17(19)20/h2-7H,1H3.
What are the key properties of 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide?
2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide has a molecular weight of 292.68 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 106934906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).