2-iminoheptan-4-one

C7H13NO — CID 54339625

IUPAC2-iminoheptan-4-one
SMILES[H]/N=C(\C)CC(=O)CCC
InChIInChI=1S/C7H13NO/c1-3-4-7(9)5-6(2)8/h8H,3-5H2,1-2H3/b8-6+
InChIKeyTXZSLWCXPZZBPY-SOFGYWHQSA-N
MW127.19 g/mol
LogP1.79
Rot. Bonds4

About 2-iminoheptan-4-one

2-iminoheptan-4-one (PubChem CID 54339625) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-iminoheptan-4-one.

Molecular Properties

Compound Name2-iminoheptan-4-one
PubChem CID54339625
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-iminoheptan-4-one
SMILES[H]/N=C(\C)CC(=O)CCC
InChIInChI=1S/C7H13NO/c1-3-4-7(9)5-6(2)8/h8H,3-5H2,1-2H3/b8-6+
InChIKeyTXZSLWCXPZZBPY-SOFGYWHQSA-N
XLogP1.79
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-iminoheptan-4-one?
The IUPAC name of 2-iminoheptan-4-one (CID 54339625) is 2-iminoheptan-4-one.
What is the SMILES notation for 2-iminoheptan-4-one?
The canonical SMILES for 2-iminoheptan-4-one is [H]/N=C(\C)CC(=O)CCC.
What is the InChIKey of 2-iminoheptan-4-one?
The InChIKey is TXZSLWCXPZZBPY-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-4-7(9)5-6(2)8/h8H,3-5H2,1-2H3/b8-6+.
What are the key properties of 2-iminoheptan-4-one?
2-iminoheptan-4-one has a molecular weight of 127.19 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminoheptan-4-one is sourced from PubChem (CID 54339625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).