1-(3-methyl-5-nitrophenyl)piperidin-3-ol

C12H16N2O3 — CID 112649599

IUPAC1-(3-methyl-5-nitrophenyl)piperidin-3-ol
SMILESCc1cc(N2CCCC(O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-9-5-10(7-11(6-9)14(16)17)13-4-2-3-12(15)8-13/h5-7,12,15H,2-4,8H2,1H3
InChIKeyZVDCQVLPAXAKBF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.86
Rot. Bonds2

About 1-(3-methyl-5-nitrophenyl)piperidin-3-ol

1-(3-methyl-5-nitrophenyl)piperidin-3-ol (PubChem CID 112649599) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-methyl-5-nitrophenyl)piperidin-3-ol.

Molecular Properties

Compound Name1-(3-methyl-5-nitrophenyl)piperidin-3-ol
PubChem CID112649599
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(3-methyl-5-nitrophenyl)piperidin-3-ol
SMILESCc1cc(N2CCCC(O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-9-5-10(7-11(6-9)14(16)17)13-4-2-3-12(15)8-13/h5-7,12,15H,2-4,8H2,1H3
InChIKeyZVDCQVLPAXAKBF-UHFFFAOYSA-N
XLogP1.86
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.86
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-(3-amino-5-nitrophenyl)piperidin-3-ol
CID 80779870
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
(3R)-1-(3-morpholin-4-yl-5-nitrophenyl)pyrrolidin-3-ol
CID 69320000
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 142602354
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
CID 115981532

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-nitrophenyl)piperidin-3-ol?
The IUPAC name of 1-(3-methyl-5-nitrophenyl)piperidin-3-ol (CID 112649599) is 1-(3-methyl-5-nitrophenyl)piperidin-3-ol.
What is the SMILES notation for 1-(3-methyl-5-nitrophenyl)piperidin-3-ol?
The canonical SMILES for 1-(3-methyl-5-nitrophenyl)piperidin-3-ol is Cc1cc(N2CCCC(O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-methyl-5-nitrophenyl)piperidin-3-ol?
The InChIKey is ZVDCQVLPAXAKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-5-10(7-11(6-9)14(16)17)13-4-2-3-12(15)8-13/h5-7,12,15H,2-4,8H2,1H3.
What are the key properties of 1-(3-methyl-5-nitrophenyl)piperidin-3-ol?
1-(3-methyl-5-nitrophenyl)piperidin-3-ol has a molecular weight of 236.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitrophenyl)piperidin-3-ol is sourced from PubChem (CID 112649599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).