1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol

C13H18N2O4 — CID 80702841

IUPAC1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O4/c1-13(17)4-6-14(7-5-13)11-3-2-10(9-16)8-12(11)15(18)19/h2-3,8,16-17H,4-7,9H2,1H3
InChIKeyFOQDIYKFWSBKJJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.44
Rot. Bonds3

About 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol

1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol (PubChem CID 80702841) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
PubChem CID80702841
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O4/c1-13(17)4-6-14(7-5-13)11-3-2-10(9-16)8-12(11)15(18)19/h2-3,8,16-17H,4-7,9H2,1H3
InChIKeyFOQDIYKFWSBKJJ-UHFFFAOYSA-N
XLogP1.44
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
[4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol
CID 115682913
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol (CID 80702841) is 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol?
The InChIKey is FOQDIYKFWSBKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(17)4-6-14(7-5-13)11-3-2-10(9-16)8-12(11)15(18)19/h2-3,8,16-17H,4-7,9H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol?
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol has a molecular weight of 266.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 80702841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).