2-imino-3-methylidenecyclohexan-1-one

C7H9NO — CID 178040527

IUPAC2-imino-3-methylidenecyclohexan-1-one
SMILES[H]/N=C1/C(=C)CCCC1=O
InChIInChI=1S/C7H9NO/c1-5-3-2-4-6(9)7(5)8/h8H,1-4H2/b8-7-
InChIKeyVWBNYNCUWGJBRK-FPLPWBNLSA-N
MW123.15 g/mol
LogP1.32
Rot. Bonds

About 2-imino-3-methylidenecyclohexan-1-one

2-imino-3-methylidenecyclohexan-1-one (PubChem CID 178040527) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-imino-3-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name2-imino-3-methylidenecyclohexan-1-one
PubChem CID178040527
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-imino-3-methylidenecyclohexan-1-one
SMILES[H]/N=C1/C(=C)CCCC1=O
InChIInChI=1S/C7H9NO/c1-5-3-2-4-6(9)7(5)8/h8H,1-4H2/b8-7-
InChIKeyVWBNYNCUWGJBRK-FPLPWBNLSA-N
XLogP1.32
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Imino-2-methylidenecyclohexan-1-one
CID 56628617
3-Imino-4-methylpent-4-en-2-one
CID 143907684
3-(Aminomethylidene)-2-iminocyclohexan-1-one
CID 173696801
(3Z)-3-ethylidene-4-iminocyclohexan-1-one
CID 144209837

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-methylidenecyclohexan-1-one?
The IUPAC name of 2-imino-3-methylidenecyclohexan-1-one (CID 178040527) is 2-imino-3-methylidenecyclohexan-1-one.
What is the SMILES notation for 2-imino-3-methylidenecyclohexan-1-one?
The canonical SMILES for 2-imino-3-methylidenecyclohexan-1-one is [H]/N=C1/C(=C)CCCC1=O.
What is the InChIKey of 2-imino-3-methylidenecyclohexan-1-one?
The InChIKey is VWBNYNCUWGJBRK-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-3-2-4-6(9)7(5)8/h8H,1-4H2/b8-7-.
What are the key properties of 2-imino-3-methylidenecyclohexan-1-one?
2-imino-3-methylidenecyclohexan-1-one has a molecular weight of 123.15 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-methylidenecyclohexan-1-one is sourced from PubChem (CID 178040527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).