2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide

C12H16ClN3O3 — CID 103733883

IUPAC2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-5-12(2,3)15(4)11(17)8-6-10(13)14-7-9(8)16(18)19/h6-7H,5H2,1-4H3
InChIKeyUECZPMTYJOMBPC-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.90
Rot. Bonds4

About 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide

2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide (PubChem CID 103733883) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
PubChem CID103733883
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-5-12(2,3)15(4)11(17)8-6-10(13)14-7-9(8)16(18)19/h6-7H,5H2,1-4H3
InChIKeyUECZPMTYJOMBPC-UHFFFAOYSA-N
XLogP2.90
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 103771796
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-nitropyridine-4-carboxamide
CID 103855583
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide (CID 103733883) is 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide is CCC(C)(C)N(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide?
The InChIKey is UECZPMTYJOMBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-5-12(2,3)15(4)11(17)8-6-10(13)14-7-9(8)16(18)19/h6-7H,5H2,1-4H3.
What are the key properties of 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide?
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103733883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).