(2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone

C16H18N4O4 — CID 86798329

IUPAC(2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1n1ccnc1
InChIInChI=1S/C16H18N4O4/c1-11-4-6-18(9-14(11)19-7-5-17-10-19)16(22)13-3-2-12(20(23)24)8-15(13)21/h2-3,5,7-8,10-11,14,21H,4,6,9H2,1H3
InChIKeyFGLHTMZVQMHLOD-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.22
Rot. Bonds3

About (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone

(2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone (PubChem CID 86798329) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone
PubChem CID86798329
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1n1ccnc1
InChIInChI=1S/C16H18N4O4/c1-11-4-6-18(9-14(11)19-7-5-17-10-19)16(22)13-3-2-12(20(23)24)8-15(13)21/h2-3,5,7-8,10-11,14,21H,4,6,9H2,1H3
InChIKeyFGLHTMZVQMHLOD-UHFFFAOYSA-N
XLogP2.22
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-dichloro-4-nitrophenyl)-3-imidazol-1-yl-4-methylpiperidine
CID 133491389
(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 99855955
(2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone
CID 124873903
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
CID 124627109
[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
CID 124627112
(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 102962370
(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
CID 86798356
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102971070
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(3S,4S)-N-cyclopentyl-3-imidazol-1-yl-N,4-dimethylpiperidine-1-carboxamide
CID 124875381

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone (CID 86798329) is (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1n1ccnc1.
What is the InChIKey of (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone?
The InChIKey is FGLHTMZVQMHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-4-6-18(9-14(11)19-7-5-17-10-19)16(22)13-3-2-12(20(23)24)8-15(13)21/h2-3,5,7-8,10-11,14,21H,4,6,9H2,1H3.
What are the key properties of (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone?
(2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone has a molecular weight of 330.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 86798329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).