(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C13H15ClN2O4 — CID 103900209

IUPAC(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C13H15ClN2O4/c1-8-4-5-15(7-12(8)17)13(18)10-6-9(14)2-3-11(10)16(19)20/h2-3,6,8,12,17H,4-5,7H2,1H3
InChIKeyNQIDVRHOHIEVMT-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.09
Rot. Bonds2

About (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 103900209) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID103900209
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1O
InChIInChI=1S/C13H15ClN2O4/c1-8-4-5-15(7-12(8)17)13(18)10-6-9(14)2-3-11(10)16(19)20/h2-3,6,8,12,17H,4-5,7H2,1H3
InChIKeyNQIDVRHOHIEVMT-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-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 103900209) is (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1O.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is NQIDVRHOHIEVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-4-5-15(7-12(8)17)13(18)10-6-9(14)2-3-11(10)16(19)20/h2-3,6,8,12,17H,4-5,7H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
(5-chloro-2-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 (5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 103900209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).