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

C19H24N2O4 — CID 135536194

IUPAC2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
SMILESCCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O4/c1-4-5-9-16(22)18-15(11-19(2,3)12-17(18)23)20-13-7-6-8-14(10-13)21(24)25/h6-8,10,22H,4-5,9,11-12H2,1-3H3/b18-16?,20-15+
InChIKeyQHCYIXKMKIDHPE-ALKJHRAUSA-N
MW344.41 g/mol
LogP5.06
Rot. Bonds5

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

2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one (PubChem CID 135536194) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
PubChem CID135536194
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
SMILESCCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O4/c1-4-5-9-16(22)18-15(11-19(2,3)12-17(18)23)20-13-7-6-8-14(10-13)21(24)25/h6-8,10,22H,4-5,9,11-12H2,1-3H3/b18-16?,20-15+
InChIKeyQHCYIXKMKIDHPE-ALKJHRAUSA-N
XLogP5.06
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.06
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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Related Compounds

(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135951731
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
CID 135609001
(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135627578
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135608795
(2Z)-3-(4-aminophenyl)imino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 137265587
[2-(3-nitrophenoxy)acetyl] pentanoate
CID 174594724
bis(3-nitrophenyl)diazene
CID 10858607
1-(3-nitrophenyl)hexan-1-one
CID 12026868
ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
CID 10473733
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one (CID 135536194) is 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one is CCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
The InChIKey is QHCYIXKMKIDHPE-ALKJHRAUSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-4-5-9-16(22)18-15(11-19(2,3)12-17(18)23)20-13-7-6-8-14(10-13)21(24)25/h6-8,10,22H,4-5,9,11-12H2,1-3H3/b18-16?,20-15+.
What are the key properties of 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one?
2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one has a molecular weight of 344.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one is sourced from PubChem (CID 135536194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).