3-methyl-1-oxidoazepin-1-ium-3-ol

C7H9NO2 — CID 175550976

IUPAC3-methyl-1-oxidoazepin-1-ium-3-ol
SMILESCC1(O)C=CC=C[N+]([O-])=C1
InChIInChI=1S/C7H9NO2/c1-7(9)4-2-3-5-8(10)6-7/h2-6,9H,1H3
InChIKeyDEARZTWRVVANDZ-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.40
Rot. Bonds

About 3-methyl-1-oxidoazepin-1-ium-3-ol

3-methyl-1-oxidoazepin-1-ium-3-ol (PubChem CID 175550976) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-methyl-1-oxidoazepin-1-ium-3-ol.

Molecular Properties

Compound Name3-methyl-1-oxidoazepin-1-ium-3-ol
PubChem CID175550976
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-methyl-1-oxidoazepin-1-ium-3-ol
SMILESCC1(O)C=CC=C[N+]([O-])=C1
InChIInChI=1S/C7H9NO2/c1-7(9)4-2-3-5-8(10)6-7/h2-6,9H,1H3
InChIKeyDEARZTWRVVANDZ-UHFFFAOYSA-N
XLogP0.40
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Hydroxy-(5-hydroxyocta-3,5-dienylidene)-prop-1-enylazanium
CID 91193509
3-Methyl-5-propan-2-ylazepin-3-ol
CID 129084465
3,5-Dimethylazepin-3-ol
CID 142924601
3-Methylazepin-3-ol
CID 143458164
3,6-Dimethylazepin-3-ol
CID 178157749

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxidoazepin-1-ium-3-ol?
The IUPAC name of 3-methyl-1-oxidoazepin-1-ium-3-ol (CID 175550976) is 3-methyl-1-oxidoazepin-1-ium-3-ol.
What is the SMILES notation for 3-methyl-1-oxidoazepin-1-ium-3-ol?
The canonical SMILES for 3-methyl-1-oxidoazepin-1-ium-3-ol is CC1(O)C=CC=C[N+]([O-])=C1.
What is the InChIKey of 3-methyl-1-oxidoazepin-1-ium-3-ol?
The InChIKey is DEARZTWRVVANDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-7(9)4-2-3-5-8(10)6-7/h2-6,9H,1H3.
What are the key properties of 3-methyl-1-oxidoazepin-1-ium-3-ol?
3-methyl-1-oxidoazepin-1-ium-3-ol has a molecular weight of 139.15 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxidoazepin-1-ium-3-ol is sourced from PubChem (CID 175550976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).