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

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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).