1-(2-methyliminoazepan-1-yl)ethanone

C9H16N2O — CID 142815890

IUPAC1-(2-methyliminoazepan-1-yl)ethanone
SMILESC/N=C1\CCCCCN1C(C)=O
InChIInChI=1S/C9H16N2O/c1-8(12)11-7-5-3-4-6-9(11)10-2/h3-7H2,1-2H3/b10-9+
InChIKeyOYHWCBVCERDCED-MDZDMXLPSA-N
MW168.24 g/mol
LogP1.44
Rot. Bonds

About 1-(2-methyliminoazepan-1-yl)ethanone

1-(2-methyliminoazepan-1-yl)ethanone (PubChem CID 142815890) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(2-methyliminoazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyliminoazepan-1-yl)ethanone
PubChem CID142815890
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(2-methyliminoazepan-1-yl)ethanone
SMILESC/N=C1\CCCCCN1C(C)=O
InChIInChI=1S/C9H16N2O/c1-8(12)11-7-5-3-4-6-9(11)10-2/h3-7H2,1-2H3/b10-9+
InChIKeyOYHWCBVCERDCED-MDZDMXLPSA-N
XLogP1.44
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
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 1-(2-methyliminoazepan-1-yl)ethanone?
The IUPAC name of 1-(2-methyliminoazepan-1-yl)ethanone (CID 142815890) is 1-(2-methyliminoazepan-1-yl)ethanone.
What is the SMILES notation for 1-(2-methyliminoazepan-1-yl)ethanone?
The canonical SMILES for 1-(2-methyliminoazepan-1-yl)ethanone is C/N=C1\CCCCCN1C(C)=O.
What is the InChIKey of 1-(2-methyliminoazepan-1-yl)ethanone?
The InChIKey is OYHWCBVCERDCED-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(12)11-7-5-3-4-6-9(11)10-2/h3-7H2,1-2H3/b10-9+.
What are the key properties of 1-(2-methyliminoazepan-1-yl)ethanone?
1-(2-methyliminoazepan-1-yl)ethanone has a molecular weight of 168.24 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyliminoazepan-1-yl)ethanone is sourced from PubChem (CID 142815890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).