2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid

C8H13NO2 — CID 22036694

IUPAC2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESCC1CCC=CCN1C(=O)O
InChIInChI=1S/C8H13NO2/c1-7-5-3-2-4-6-9(7)8(10)11/h2,4,7H,3,5-6H2,1H3,(H,10,11)
InChIKeyPTNDHUHSIBCICB-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.70
Rot. Bonds

About 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid

2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid (PubChem CID 22036694) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid
PubChem CID22036694
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESCC1CCC=CCN1C(=O)O
InChIInChI=1S/C8H13NO2/c1-7-5-3-2-4-6-9(7)8(10)11/h2,4,7H,3,5-6H2,1H3,(H,10,11)
InChIKeyPTNDHUHSIBCICB-UHFFFAOYSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The IUPAC name of 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid (CID 22036694) is 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The canonical SMILES for 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid is CC1CCC=CCN1C(=O)O.
What is the InChIKey of 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The InChIKey is PTNDHUHSIBCICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7-5-3-2-4-6-9(7)8(10)11/h2,4,7H,3,5-6H2,1H3,(H,10,11).
What are the key properties of 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid has a molecular weight of 155.20 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylic acid is sourced from PubChem (CID 22036694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).