1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol

C13H17ClN2O3 — CID 80701975

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O3/c1-13(17)4-6-15(7-5-13)9-10-8-11(14)2-3-12(10)16(18)19/h2-3,8,17H,4-7,9H2,1H3
InChIKeyGGFPYDJGXPNWJE-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.60
Rot. Bonds3

About 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol

1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol (PubChem CID 80701975) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
PubChem CID80701975
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O3/c1-13(17)4-6-15(7-5-13)9-10-8-11(14)2-3-12(10)16(18)19/h2-3,8,17H,4-7,9H2,1H3
InChIKeyGGFPYDJGXPNWJE-UHFFFAOYSA-N
XLogP2.60
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.60
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

1-[(5-chloro-2-nitrophenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305464
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 75430648
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol (CID 80701975) is 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol is CC1(O)CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol?
The InChIKey is GGFPYDJGXPNWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(17)4-6-15(7-5-13)9-10-8-11(14)2-3-12(10)16(18)19/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol?
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol has a molecular weight of 284.74 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 80701975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).