(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one

C18H22N2O4 — CID 135423500

IUPAC(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O4/c1-4-6-15(21)17-14(10-18(2,3)11-16(17)22)19-12-7-5-8-13(9-12)20(23)24/h5,7-9,21H,4,6,10-11H2,1-3H3/b17-15+,19-14+
InChIKeyKUAFTFMUUYSZAS-UHOLLTQSSA-N
MW330.38 g/mol
LogP4.67
Rot. Bonds4

About (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one

(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one (PubChem CID 135423500) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
PubChem CID135423500
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O4/c1-4-6-15(21)17-14(10-18(2,3)11-16(17)22)19-12-7-5-8-13(9-12)20(23)24/h5,7-9,21H,4,6,10-11H2,1-3H3/b17-15+,19-14+
InChIKeyKUAFTFMUUYSZAS-UHOLLTQSSA-N
XLogP4.67
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one (CID 135423500) is (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one is CCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
The InChIKey is KUAFTFMUUYSZAS-UHOLLTQSSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-6-15(21)17-14(10-18(2,3)11-16(17)22)19-12-7-5-8-13(9-12)20(23)24/h5,7-9,21H,4,6,10-11H2,1-3H3/b17-15+,19-14+.
What are the key properties of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one has a molecular weight of 330.38 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one is sourced from PubChem (CID 135423500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).