2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide

C12H16ClN3O3 — CID 113242404

IUPAC2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(Cl)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H16ClN3O3/c1-7(12(2,3)4)15-11(17)8-5-6-14-10(13)9(8)16(18)19/h5-7H,1-4H3,(H,15,17)
InChIKeyDIQMDSZNJZVAGP-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide

2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide (PubChem CID 113242404) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
PubChem CID113242404
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(Cl)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H16ClN3O3/c1-7(12(2,3)4)15-11(17)8-5-6-14-10(13)9(8)16(18)19/h5-7H,1-4H3,(H,15,17)
InChIKeyDIQMDSZNJZVAGP-UHFFFAOYSA-N
XLogP2.81
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.81
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-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 114036572
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2-chloro-3-nitro-N-pyridazin-3-ylpyridine-4-carboxamide
CID 115683157
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide
CID 64856476
N-(3,3-dimethylbutan-2-yl)-2,3-difluoropyridine-4-carboxamide
CID 91636239
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide (CID 113242404) is 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide is CC(NC(=O)c1ccnc(Cl)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide?
The InChIKey is DIQMDSZNJZVAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7(12(2,3)4)15-11(17)8-5-6-14-10(13)9(8)16(18)19/h5-7H,1-4H3,(H,15,17).
What are the key properties of 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide?
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 113242404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).