(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

C11H12ClN3O4 — CID 107300640

IUPAC(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1[N+](=O)[O-])N1CCC[C@H](O)C1
InChIInChI=1S/C11H12ClN3O4/c12-10-9(15(18)19)8(3-4-13-10)11(17)14-5-1-2-7(16)6-14/h3-4,7,16H,1-2,5-6H2/t7-/m0/s1
InChIKeyCMPOZRRWBQWVTC-ZETCQYMHSA-N
MW285.69 g/mol
LogP1.24
Rot. Bonds2

About (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107300640) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107300640
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1[N+](=O)[O-])N1CCC[C@H](O)C1
InChIInChI=1S/C11H12ClN3O4/c12-10-9(15(18)19)8(3-4-13-10)11(17)14-5-1-2-7(16)6-14/h3-4,7,16H,1-2,5-6H2/t7-/m0/s1
InChIKeyCMPOZRRWBQWVTC-ZETCQYMHSA-N
XLogP1.24
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone
CID 64868736
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
(2,5-dichlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032488
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
CID 64856669
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62247895
(5-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032502
2-chloro-N-[2-(3-hydroxypiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 78837706
[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 93084226

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107300640) is (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is O=C(c1ccnc(Cl)c1[N+](=O)[O-])N1CCC[C@H](O)C1.
What is the InChIKey of (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is CMPOZRRWBQWVTC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c12-10-9(15(18)19)8(3-4-13-10)11(17)14-5-1-2-7(16)6-14/h3-4,7,16H,1-2,5-6H2/t7-/m0/s1.
What are the key properties of (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 285.69 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107300640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).