1,6-diiminoheptan-2-one

C7H12N2O — CID 139640588

IUPAC1,6-diiminoheptan-2-one
SMILES[H]/N=C/C(=O)CCC/C(C)=N/[H]
InChIInChI=1S/C7H12N2O/c1-6(9)3-2-4-7(10)5-8/h5,8-9H,2-4H2,1H3/b8-5+,9-6+
InChIKeyOUMRXXJIWAZRIC-XVYDYJIPSA-N
MW140.19 g/mol
LogP1.42
Rot. Bonds5

About 1,6-diiminoheptan-2-one

1,6-diiminoheptan-2-one (PubChem CID 139640588) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1,6-diiminoheptan-2-one.

Molecular Properties

Compound Name1,6-diiminoheptan-2-one
PubChem CID139640588
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1,6-diiminoheptan-2-one
SMILES[H]/N=C/C(=O)CCC/C(C)=N/[H]
InChIInChI=1S/C7H12N2O/c1-6(9)3-2-4-7(10)5-8/h5,8-9H,2-4H2,1H3/b8-5+,9-6+
InChIKeyOUMRXXJIWAZRIC-XVYDYJIPSA-N
XLogP1.42
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-diiminoheptan-2-one?
The IUPAC name of 1,6-diiminoheptan-2-one (CID 139640588) is 1,6-diiminoheptan-2-one.
What is the SMILES notation for 1,6-diiminoheptan-2-one?
The canonical SMILES for 1,6-diiminoheptan-2-one is [H]/N=C/C(=O)CCC/C(C)=N/[H].
What is the InChIKey of 1,6-diiminoheptan-2-one?
The InChIKey is OUMRXXJIWAZRIC-XVYDYJIPSA-N. The full InChI is InChI=1S/C7H12N2O/c1-6(9)3-2-4-7(10)5-8/h5,8-9H,2-4H2,1H3/b8-5+,9-6+.
What are the key properties of 1,6-diiminoheptan-2-one?
1,6-diiminoheptan-2-one has a molecular weight of 140.19 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diiminoheptan-2-one is sourced from PubChem (CID 139640588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).