2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide

C12H14ClN3O3 — CID 113338565

IUPAC2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide
SMILESCC(NC(=O)c1cc(Cl)ncc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C12H14ClN3O3/c1-7(8-3-2-4-8)15-12(17)9-5-11(13)14-6-10(9)16(18)19/h5-8H,2-4H2,1H3,(H,15,17)
InChIKeyJULOJKUPYKYSER-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.56
Rot. Bonds4

About 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide

2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide (PubChem CID 113338565) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide
PubChem CID113338565
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide
SMILESCC(NC(=O)c1cc(Cl)ncc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C12H14ClN3O3/c1-7(8-3-2-4-8)15-12(17)9-5-11(13)14-6-10(9)16(18)19/h5-8H,2-4H2,1H3,(H,15,17)
InChIKeyJULOJKUPYKYSER-UHFFFAOYSA-N
XLogP2.56
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.56
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-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
2,5-dichloro-N-[1-(oxan-4-yl)ethyl]pyridine-4-carboxamide
CID 105060780
2-amino-N-(1-cyclobutylethyl)-5-nitropyridine-3-carboxamide
CID 104599380
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732129
2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide
CID 104957413
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
2-chloro-N-cyclohex-3-en-1-yl-5-nitropyridine-4-carboxamide
CID 113251107
2-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-5-nitropyridine-4-carboxamide
CID 103733257
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
2-amino-N-(1-cyclohexylethyl)-5-nitropyridine-3-carboxamide
CID 104589465
2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide
CID 103733913

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide (CID 113338565) is 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide is CC(NC(=O)c1cc(Cl)ncc1[N+](=O)[O-])C1CCC1.
What is the InChIKey of 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide?
The InChIKey is JULOJKUPYKYSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-7(8-3-2-4-8)15-12(17)9-5-11(13)14-6-10(9)16(18)19/h5-8H,2-4H2,1H3,(H,15,17).
What are the key properties of 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide?
2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide has a molecular weight of 283.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 113338565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).