(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C13H15ClN2O4 — CID 103900747

IUPAC(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1O
InChIInChI=1S/C13H15ClN2O4/c1-8-4-5-15(7-12(8)17)13(18)9-2-3-11(16(19)20)10(14)6-9/h2-3,6,8,12,17H,4-5,7H2,1H3
InChIKeyZDHVFJXNZCLJFH-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.09
Rot. Bonds2

About (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 103900747) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID103900747
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1O
InChIInChI=1S/C13H15ClN2O4/c1-8-4-5-15(7-12(8)17)13(18)9-2-3-11(16(19)20)10(14)6-9/h2-3,6,8,12,17H,4-5,7H2,1H3
InChIKeyZDHVFJXNZCLJFH-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.09
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-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954869
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
(4-amino-3,5-dichlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901173
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
CID 75509483
(5,6-dichloro-3-pyridinyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900302

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 103900747) is (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1O.
What is the InChIKey of (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is ZDHVFJXNZCLJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-4-5-15(7-12(8)17)13(18)9-2-3-11(16(19)20)10(14)6-9/h2-3,6,8,12,17H,4-5,7H2,1H3.
What are the key properties of (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 298.73 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 103900747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).