1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone

C16H17NO4 — CID 134880112

IUPAC1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)/C(=C\c2ccccc2)CC(C)([N+](=O)[O-])C1
InChIInChI=1S/C16H17NO4/c1-11(18)14-10-16(2,17(20)21)9-13(15(14)19)8-12-6-4-3-5-7-12/h3-8,19H,9-10H2,1-2H3/b13-8-
InChIKeyDGULBNHRESPJNN-JYRVWZFOSA-N
MW287.31 g/mol
LogP3.30
Rot. Bonds3

About 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone

1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone (PubChem CID 134880112) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone
PubChem CID134880112
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)/C(=C\c2ccccc2)CC(C)([N+](=O)[O-])C1
InChIInChI=1S/C16H17NO4/c1-11(18)14-10-16(2,17(20)21)9-13(15(14)19)8-12-6-4-3-5-7-12/h3-8,19H,9-10H2,1-2H3/b13-8-
InChIKeyDGULBNHRESPJNN-JYRVWZFOSA-N
XLogP3.30
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.30
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

1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
CID 71770734
nitromethane;1-phenylethanone
CID 91277497
methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate
CID 101451098
2-nitroprop-1-enylbenzene
CID 12807
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(4E)-4-benzylidene-3-hydroxy-2-methylcyclohex-2-en-1-one
CID 101236564
2-methyl-N-nitro-3-phenylprop-2-enamide
CID 66709876
5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid
CID 175915104
(5E)-3-acetyl-5-benzylidene-4-hydroxyfuran-2-one
CID 54706009
(5Z)-3-acetyl-5-benzylidenepyrrol-2-one
CID 11252853
1-[(3E)-3-benzylidene-2H-indol-1-yl]ethanone
CID 24978376
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone?
The IUPAC name of 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone (CID 134880112) is 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone is CC(=O)C1=C(O)/C(=C\c2ccccc2)CC(C)([N+](=O)[O-])C1.
What is the InChIKey of 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone?
The InChIKey is DGULBNHRESPJNN-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11(18)14-10-16(2,17(20)21)9-13(15(14)19)8-12-6-4-3-5-7-12/h3-8,19H,9-10H2,1-2H3/b13-8-.
What are the key properties of 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone?
1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone has a molecular weight of 287.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone is sourced from PubChem (CID 134880112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).