2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide

C12H16ClN3O4 — CID 103803926

IUPAC2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
SMILESCCC(O)(CC)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C12H16ClN3O4/c1-3-12(18,4-2)7-15-11(17)9-5-8(16(19)20)6-14-10(9)13/h5-6,18H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyXLTMXLQWGBVCHU-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.92
Rot. Bonds6

About 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide

2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide (PubChem CID 103803926) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
PubChem CID103803926
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
SMILESCCC(O)(CC)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C12H16ClN3O4/c1-3-12(18,4-2)7-15-11(17)9-5-8(16(19)20)6-14-10(9)13/h5-6,18H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyXLTMXLQWGBVCHU-UHFFFAOYSA-N
XLogP1.92
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
CID 103817351
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
2-chloro-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-3-carboxamide
CID 106291227
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
CID 103803706
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
CID 103803947
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
N-(3-amino-2-hydroxy-3-oxopropyl)-2-chloro-5-nitropyridine-3-carboxamide
CID 106164488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide (CID 103803926) is 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide is CCC(O)(CC)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide?
The InChIKey is XLTMXLQWGBVCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-3-12(18,4-2)7-15-11(17)9-5-8(16(19)20)6-14-10(9)13/h5-6,18H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide?
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide has a molecular weight of 301.73 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).