3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one

C19H19NO6 — CID 91823871

IUPAC3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19NO6/c21-13-6-2-7-14(22)18(13)17(19-15(23)8-3-9-16(19)24)11-4-1-5-12(10-11)20(25)26/h1,4-5,10,17,21,23H,2-3,6-9H2
InChIKeyQAXCEJHNDXSUTP-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.81
Rot. Bonds4

About 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one (PubChem CID 91823871) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one
PubChem CID91823871
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19NO6/c21-13-6-2-7-14(22)18(13)17(19-15(23)8-3-9-16(19)24)11-4-1-5-12(10-11)20(25)26/h1,4-5,10,17,21,23H,2-3,6-9H2
InChIKeyQAXCEJHNDXSUTP-UHFFFAOYSA-N
XLogP3.81
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one (CID 91823871) is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one?
The InChIKey is QAXCEJHNDXSUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c21-13-6-2-7-14(22)18(13)17(19-15(23)8-3-9-16(19)24)11-4-1-5-12(10-11)20(25)26/h1,4-5,10,17,21,23H,2-3,6-9H2.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one has a molecular weight of 357.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 91823871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).