(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone

C12H13ClN2O4 — CID 43391684

IUPAC(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCC(O)CC1
InChIInChI=1S/C12H13ClN2O4/c13-8-1-2-10(11(7-8)15(18)19)12(17)14-5-3-9(16)4-6-14/h1-2,7,9,16H,3-6H2
InChIKeyPLYFQDBUVFTGHA-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.85
Rot. Bonds2

About (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone

(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 43391684) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID43391684
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCC(O)CC1
InChIInChI=1S/C12H13ClN2O4/c13-8-1-2-10(11(7-8)15(18)19)12(17)14-5-3-9(16)4-6-14/h1-2,7,9,16H,3-6H2
InChIKeyPLYFQDBUVFTGHA-UHFFFAOYSA-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

(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (CID 43391684) is (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCC(O)CC1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is PLYFQDBUVFTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-8-1-2-10(11(7-8)15(18)19)12(17)14-5-3-9(16)4-6-14/h1-2,7,9,16H,3-6H2.
What are the key properties of (4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
(4-chloro-2-nitrophenyl)-(4-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)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 43391684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).