3,6-dimethyl-3H-azepine-7-carboxylic acid

C9H11NO2 — CID 143391692

IUPAC3,6-dimethyl-3H-azepine-7-carboxylic acid
SMILESCC1=C(C(=O)O)N=CC(C)C=C1
InChIInChI=1S/C9H11NO2/c1-6-3-4-7(2)8(9(11)12)10-5-6/h3-6H,1-2H3,(H,11,12)
InChIKeyCJFPFOIVDYLJMB-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.62
Rot. Bonds1

About 3,6-dimethyl-3H-azepine-7-carboxylic acid

3,6-dimethyl-3H-azepine-7-carboxylic acid (PubChem CID 143391692) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,6-dimethyl-3H-azepine-7-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-3H-azepine-7-carboxylic acid
PubChem CID143391692
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,6-dimethyl-3H-azepine-7-carboxylic acid
SMILESCC1=C(C(=O)O)N=CC(C)C=C1
InChIInChI=1S/C9H11NO2/c1-6-3-4-7(2)8(9(11)12)10-5-6/h3-6H,1-2H3,(H,11,12)
InChIKeyCJFPFOIVDYLJMB-UHFFFAOYSA-N
XLogP1.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,6-dimethyl-3H-azepine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid
CID 137414314
4-(trifluoromethyl)-3H-azepine-7-carboxylic acid
CID 162558346
3H-azepine-7-carboxylic acid
CID 53740501
6H-1,4-benzodiazepine-5-carboxylic acid
CID 67365806
2,5-Benzodiazocine-6-carboxylic acid
CID 77616954
4,4a-Dihydroisoquinoline-1-carboxylic acid
CID 88988066
4-Ethenyl-5-methyl-3,4-dihydropyridine-6-carboxylic acid
CID 91508227
2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid
CID 123566270
(E)-3-methyl-2-(2-methylidenebutylideneamino)pent-2-enoic acid
CID 129271557
6,6-Dimethylazepine-2-carboxylic acid
CID 142042447
4H-2-benzazepine-1-carboxylic acid
CID 143158864
6-Hydroxy-6-methylcyclohepta[c]pyridine-3-carboxylic acid
CID 143318342

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3H-azepine-7-carboxylic acid?
The IUPAC name of 3,6-dimethyl-3H-azepine-7-carboxylic acid (CID 143391692) is 3,6-dimethyl-3H-azepine-7-carboxylic acid.
What is the SMILES notation for 3,6-dimethyl-3H-azepine-7-carboxylic acid?
The canonical SMILES for 3,6-dimethyl-3H-azepine-7-carboxylic acid is CC1=C(C(=O)O)N=CC(C)C=C1.
What is the InChIKey of 3,6-dimethyl-3H-azepine-7-carboxylic acid?
The InChIKey is CJFPFOIVDYLJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-3-4-7(2)8(9(11)12)10-5-6/h3-6H,1-2H3,(H,11,12).
What are the key properties of 3,6-dimethyl-3H-azepine-7-carboxylic acid?
3,6-dimethyl-3H-azepine-7-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3H-azepine-7-carboxylic acid is sourced from PubChem (CID 143391692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).