3-methylazepine-3-carboxylic acid

C8H9NO2 — CID 142948906

IUPAC3-methylazepine-3-carboxylic acid
SMILESCC1(C(=O)O)C=CC=CN=C1
InChIInChI=1S/C8H9NO2/c1-8(7(10)11)4-2-3-5-9-6-8/h2-6H,1H3,(H,10,11)
InChIKeyUTGJSPOKMBYZKF-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.23
Rot. Bonds1

About 3-methylazepine-3-carboxylic acid

3-methylazepine-3-carboxylic acid (PubChem CID 142948906) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-methylazepine-3-carboxylic acid.

Molecular Properties

Compound Name3-methylazepine-3-carboxylic acid
PubChem CID142948906
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-methylazepine-3-carboxylic acid
SMILESCC1(C(=O)O)C=CC=CN=C1
InChIInChI=1S/C8H9NO2/c1-8(7(10)11)4-2-3-5-9-6-8/h2-6H,1H3,(H,10,11)
InChIKeyUTGJSPOKMBYZKF-UHFFFAOYSA-N
XLogP1.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylazepine-3-carboxylic acid?
The IUPAC name of 3-methylazepine-3-carboxylic acid (CID 142948906) is 3-methylazepine-3-carboxylic acid.
What is the SMILES notation for 3-methylazepine-3-carboxylic acid?
The canonical SMILES for 3-methylazepine-3-carboxylic acid is CC1(C(=O)O)C=CC=CN=C1.
What is the InChIKey of 3-methylazepine-3-carboxylic acid?
The InChIKey is UTGJSPOKMBYZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-8(7(10)11)4-2-3-5-9-6-8/h2-6H,1H3,(H,10,11).
What are the key properties of 3-methylazepine-3-carboxylic acid?
3-methylazepine-3-carboxylic acid has a molecular weight of 151.16 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylazepine-3-carboxylic acid is sourced from PubChem (CID 142948906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).