2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide

C12H14ClN3O4 — CID 104957413

IUPAC2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c13-11-5-7(9(6-14-11)16(19)20)12(18)15-8-3-1-2-4-10(8)17/h5-6,8,10,17H,1-4H2,(H,15,18)/t8-,10-/m0/s1
InChIKeyPHXFCVQERVRPQT-WPRPVWTQSA-N
MW299.71 g/mol
LogP1.68
Rot. Bonds3

About 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide

2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide (PubChem CID 104957413) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide
PubChem CID104957413
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c13-11-5-7(9(6-14-11)16(19)20)12(18)15-8-3-1-2-4-10(8)17/h5-6,8,10,17H,1-4H2,(H,15,18)/t8-,10-/m0/s1
InChIKeyPHXFCVQERVRPQT-WPRPVWTQSA-N
XLogP1.68
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.68
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-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
5-amino-2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]pyridine-4-carboxamide
CID 114089621
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
2-chloro-N-cyclohex-3-en-1-yl-5-nitropyridine-4-carboxamide
CID 113251107
2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide
CID 113338565
2-chloro-N-(1-cyclopropylpyrrolidin-3-yl)-5-nitropyridine-4-carboxamide
CID 103733257
2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide
CID 103733913
2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 113254749
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-chloro-N-(2-hydroxycyclohexyl)-6-nitrobenzamide
CID 63658597
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-nitropyridine-4-carboxamide
CID 114089801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide (CID 104957413) is 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide?
The InChIKey is PHXFCVQERVRPQT-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-11-5-7(9(6-14-11)16(19)20)12(18)15-8-3-1-2-4-10(8)17/h5-6,8,10,17H,1-4H2,(H,15,18)/t8-,10-/m0/s1.
What are the key properties of 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide?
2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide has a molecular weight of 299.71 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 104957413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).