(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone

C12H14N2O4 — CID 96827821

IUPAC(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)C1CCNCC1
InChIInChI=1S/C12H14N2O4/c15-11-2-1-9(7-10(11)14(17)18)12(16)8-3-5-13-6-4-8/h1-2,7-8,13,15H,3-6H2
InChIKeyFNOGJMVZGGPWEW-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.48
Rot. Bonds3

About (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone

(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone (PubChem CID 96827821) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone.

Molecular Properties

Compound Name(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone
PubChem CID96827821
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)C1CCNCC1
InChIInChI=1S/C12H14N2O4/c15-11-2-1-9(7-10(11)14(17)18)12(16)8-3-5-13-6-4-8/h1-2,7-8,13,15H,3-6H2
InChIKeyFNOGJMVZGGPWEW-UHFFFAOYSA-N
XLogP1.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4-hydroxyphenyl)-piperidin-4-ylmethanone;hydrochloride
CID 13180305
trihydroxy-(4-hydroxy-3-nitrobenzoyl)phosphanium
CID 57316858
N'-cyclopropyl-4-hydroxy-3-nitrobenzenecarboximidamide
CID 135965195
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
CID 171196666
4-cyclopropyl-2-nitrophenol
CID 12608020
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
CID 82553719
N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 110838730
4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 131961007
4-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone?
The IUPAC name of (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone (CID 96827821) is (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone?
The canonical SMILES for (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone is O=C(c1ccc(O)c([N+](=O)[O-])c1)C1CCNCC1.
What is the InChIKey of (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone?
The InChIKey is FNOGJMVZGGPWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11-2-1-9(7-10(11)14(17)18)12(16)8-3-5-13-6-4-8/h1-2,7-8,13,15H,3-6H2.
What are the key properties of (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone?
(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone has a molecular weight of 250.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 96827821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).