2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one

C14H17NO4 — CID 177401375

IUPAC2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C([C@H](O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17NO4/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15(18)19/h2-5,9,11,14,17H,6-8H2,1H3/t9?,11?,14-/m1/s1
InChIKeyXONCIQOKGHNBKY-PFMWSLTASA-N
MW263.29 g/mol
LogP2.63
Rot. Bonds3

About 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one

2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one (PubChem CID 177401375) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one
PubChem CID177401375
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C([C@H](O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17NO4/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15(18)19/h2-5,9,11,14,17H,6-8H2,1H3/t9?,11?,14-/m1/s1
InChIKeyXONCIQOKGHNBKY-PFMWSLTASA-N
XLogP2.63
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.63
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

cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one
CID 102414735
(R)-cyclopentyl-(2-nitrophenyl)methanol
CID 125472167
(2-nitrophenyl)-(oxiran-2-yl)methanol
CID 91127425
2-(1-hydroxyethyl)-4-methylcyclohexan-1-one
CID 23443048
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide
CID 175460308
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one (CID 177401375) is 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one is CC1CCC(=O)C([C@H](O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one?
The InChIKey is XONCIQOKGHNBKY-PFMWSLTASA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15(18)19/h2-5,9,11,14,17H,6-8H2,1H3/t9?,11?,14-/m1/s1.
What are the key properties of 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one?
2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one has a molecular weight of 263.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 177401375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).