3-methylazepan-2-one;molecular hydrogen

C7H15NO — CID 142072840

IUPAC3-methylazepan-2-one;molecular hydrogen
SMILESCC1CCCCNC1=O.[H][H]
InChIInChI=1S/C7H13NO.H2/c1-6-4-2-3-5-8-7(6)9;/h6H,2-5H2,1H3,(H,8,9);1H
InChIKeyDDTBZBAHKUHQCG-UHFFFAOYSA-N
MW129.20 g/mol
LogP1.17
Rot. Bonds

About 3-methylazepan-2-one;molecular hydrogen

3-methylazepan-2-one;molecular hydrogen (PubChem CID 142072840) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 3-methylazepan-2-one;molecular hydrogen.

Molecular Properties

Compound Name3-methylazepan-2-one;molecular hydrogen
PubChem CID142072840
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name3-methylazepan-2-one;molecular hydrogen
SMILESCC1CCCCNC1=O.[H][H]
InChIInChI=1S/C7H13NO.H2/c1-6-4-2-3-5-8-7(6)9;/h6H,2-5H2,1H3,(H,8,9);1H
InChIKeyDDTBZBAHKUHQCG-UHFFFAOYSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylazepan-2-one;molecular hydrogen?
The IUPAC name of 3-methylazepan-2-one;molecular hydrogen (CID 142072840) is 3-methylazepan-2-one;molecular hydrogen.
What is the SMILES notation for 3-methylazepan-2-one;molecular hydrogen?
The canonical SMILES for 3-methylazepan-2-one;molecular hydrogen is CC1CCCCNC1=O.[H][H].
What is the InChIKey of 3-methylazepan-2-one;molecular hydrogen?
The InChIKey is DDTBZBAHKUHQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.H2/c1-6-4-2-3-5-8-7(6)9;/h6H,2-5H2,1H3,(H,8,9);1H.
What are the key properties of 3-methylazepan-2-one;molecular hydrogen?
3-methylazepan-2-one;molecular hydrogen has a molecular weight of 129.20 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylazepan-2-one;molecular hydrogen is sourced from PubChem (CID 142072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).