2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one

C13H13NO4 — CID 16758565

IUPAC2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h3,5-8,13,16H,1-2,4H2/t13-/m1/s1
InChIKeyMTNHTQZZUUIZKF-CYBMUJFWSA-N
MW247.25 g/mol
LogP2.31
Rot. Bonds3

About 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one

2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one (PubChem CID 16758565) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one
PubChem CID16758565
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h3,5-8,13,16H,1-2,4H2/t13-/m1/s1
InChIKeyMTNHTQZZUUIZKF-CYBMUJFWSA-N
XLogP2.31
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one (CID 16758565) is 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one is O=C1CCCC=C1[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one?
The InChIKey is MTNHTQZZUUIZKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h3,5-8,13,16H,1-2,4H2/t13-/m1/s1.
What are the key properties of 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one?
2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one has a molecular weight of 247.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 16758565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).