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

C9H13N3O2 — CID 155572259

IUPAC4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one
SMILES[H]/N=C/C(/C=N/C1CCC(=O)CC1)=N/O
InChIInChI=1S/C9H13N3O2/c10-5-8(12-14)6-11-7-1-3-9(13)4-2-7/h5-7,10,14H,1-4H2/b10-5+,11-6+,12-8-
InChIKeyUMNLHCJLEMJBKP-YGLYCNPTSA-N
MW195.22 g/mol
LogP1.05
Rot. Bonds3

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

4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one (PubChem CID 155572259) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one
PubChem CID155572259
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one
SMILES[H]/N=C/C(/C=N/C1CCC(=O)CC1)=N/O
InChIInChI=1S/C9H13N3O2/c10-5-8(12-14)6-11-7-1-3-9(13)4-2-7/h5-7,10,14H,1-4H2/b10-5+,11-6+,12-8-
InChIKeyUMNLHCJLEMJBKP-YGLYCNPTSA-N
XLogP1.05
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.05
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'}

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Related Compounds

ethane;4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one;hydrate
CID 155572258

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one?
The IUPAC name of 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one (CID 155572259) is 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one.
What is the SMILES notation for 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one?
The canonical SMILES for 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one is [H]/N=C/C(/C=N/C1CCC(=O)CC1)=N/O.
What is the InChIKey of 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one?
The InChIKey is UMNLHCJLEMJBKP-YGLYCNPTSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-5-8(12-14)6-11-7-1-3-9(13)4-2-7/h5-7,10,14H,1-4H2/b10-5+,11-6+,12-8-.
What are the key properties of 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one?
4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one has a molecular weight of 195.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-hydroxyimino-3-iminopropylidene]amino]cyclohexan-1-one is sourced from PubChem (CID 155572259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).