(2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one

C8H12N2O3 — CID 136886760

IUPAC(2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=N/O)/C(=N\O)C1
InChIInChI=1S/C8H12N2O3/c1-8(2)3-5(9-12)7(10-13)6(11)4-8/h12-13H,3-4H2,1-2H3/b9-5-,10-7+
InChIKeyYFSCVZVLHXMHFB-UXINQVNVSA-N
MW184.19 g/mol
LogP1.04
Rot. Bonds

About (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one

(2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one (PubChem CID 136886760) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one
PubChem CID136886760
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=N/O)/C(=N\O)C1
InChIInChI=1S/C8H12N2O3/c1-8(2)3-5(9-12)7(10-13)6(11)4-8/h12-13H,3-4H2,1-2H3/b9-5-,10-7+
InChIKeyYFSCVZVLHXMHFB-UXINQVNVSA-N
XLogP1.04
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one (CID 136886760) is (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=N/O)/C(=N\O)C1.
What is the InChIKey of (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one?
The InChIKey is YFSCVZVLHXMHFB-UXINQVNVSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-8(2)3-5(9-12)7(10-13)6(11)4-8/h12-13H,3-4H2,1-2H3/b9-5-,10-7+.
What are the key properties of (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one?
(2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one has a molecular weight of 184.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2,3-bis(hydroxyimino)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 136886760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).