1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol

C12H15ClN2O3 — CID 113343728

IUPAC1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c1-12(16)5-2-6-14(8-12)11-4-3-9(15(17)18)7-10(11)13/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyYWIAONRJHOHMOR-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.60
Rot. Bonds2

About 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol

1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol (PubChem CID 113343728) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
PubChem CID113343728
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c1-12(16)5-2-6-14(8-12)11-4-3-9(15(17)18)7-10(11)13/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyYWIAONRJHOHMOR-UHFFFAOYSA-N
XLogP2.60
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-(3-chloro-5-nitro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 103878214
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844580
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol (CID 113343728) is 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol is CC1(O)CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol?
The InChIKey is YWIAONRJHOHMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(16)5-2-6-14(8-12)11-4-3-9(15(17)18)7-10(11)13/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol?
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol has a molecular weight of 270.72 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 113343728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).