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

C12H13ClN2O4 — CID 107224582

IUPAC(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCC[C@H](O)C1
InChIInChI=1S/C12H13ClN2O4/c13-8-3-4-10(11(6-8)15(18)19)12(17)14-5-1-2-9(16)7-14/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1
InChIKeyWNLYWUZSYOPULU-VIFPVBQESA-N
MW284.70 g/mol
LogP1.85
Rot. Bonds2

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

(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107224582) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107224582
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCC[C@H](O)C1
InChIInChI=1S/C12H13ClN2O4/c13-8-3-4-10(11(6-8)15(18)19)12(17)14-5-1-2-9(16)7-14/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1
InChIKeyWNLYWUZSYOPULU-VIFPVBQESA-N
XLogP1.85
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(2,5-dichlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032488
(5-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032502
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107224582) is (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCC[C@H](O)C1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is WNLYWUZSYOPULU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-8-3-4-10(11(6-8)15(18)19)12(17)14-5-1-2-9(16)7-14/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 284.70 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107224582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).