ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate

C11H21N3O3 — CID 155572258

IUPACethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate
SMILESCC.O.[H]/N=C/C(/C=N/C1CCC(=O)CC1)=N/O
InChIInChI=1S/C9H13N3O2.C2H6.H2O/c10-5-8(12-14)6-11-7-1-3-9(13)4-2-7;1-2;/h5-7,10,14H,1-4H2;1-2H3;1H2/b10-5+,11-6+,12-8-;;
InChIKeyMSVDUHAUMFLIBI-YASHQIDLSA-N
MW243.31 g/mol
LogP1.25
Rot. Bonds3

About ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate

ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate (PubChem CID 155572258) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate.

Molecular Properties

Compound Nameethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate
PubChem CID155572258
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nameethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate
SMILESCC.O.[H]/N=C/C(/C=N/C1CCC(=O)CC1)=N/O
InChIInChI=1S/C9H13N3O2.C2H6.H2O/c10-5-8(12-14)6-11-7-1-3-9(13)4-2-7;1-2;/h5-7,10,14H,1-4H2;1-2H3;1H2/b10-5+,11-6+,12-8-;;
InChIKeyMSVDUHAUMFLIBI-YASHQIDLSA-N
XLogP1.25
TPSA117.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Cyclohexylimino-3-hydroxyiminopentan-2-one
CID 135483297
(4E)-5-cyclohexyl-3-(hydroxyimino)-4-methyl-5-azapent-4-en-2-one
CID 135699326
(3E)-4-cyclohexylimino-3-hydroxyiminopentan-2-one
CID 136694783
4-(Cyclohexylamino)-3-nitrosobut-3-en-2-one
CID 137176234
4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one
CID 155572259

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate?
The IUPAC name of ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate (CID 155572258) is ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate.
What is the SMILES notation for ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate?
The canonical SMILES for ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate is CC.O.[H]/N=C/C(/C=N/C1CCC(=O)CC1)=N/O.
What is the InChIKey of ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate?
The InChIKey is MSVDUHAUMFLIBI-YASHQIDLSA-N. The full InChI is InChI=1S/C9H13N3O2.C2H6.H2O/c10-5-8(12-14)6-11-7-1-3-9(13)4-2-7;1-2;/h5-7,10,14H,1-4H2;1-2H3;1H2/b10-5+,11-6+,12-8-;;.
What are the key properties of ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate?
ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate has a molecular weight of 243.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate is sourced from PubChem (CID 155572258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).