3-benzyl-4H-azepine-6-carboxylic acid

C14H13NO2 — CID 91437431

IUPAC3-benzyl-4H-azepine-6-carboxylic acid
SMILESO=C(O)C1=CCC(Cc2ccccc2)=CN=C1
InChIInChI=1S/C14H13NO2/c16-14(17)13-7-6-12(9-15-10-13)8-11-4-2-1-3-5-11/h1-5,7,9-10H,6,8H2,(H,16,17)
InChIKeyYZIZPXYUZUPGTD-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.60
Rot. Bonds3

About 3-benzyl-4H-azepine-6-carboxylic acid

3-benzyl-4H-azepine-6-carboxylic acid (PubChem CID 91437431) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-benzyl-4H-azepine-6-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4H-azepine-6-carboxylic acid
PubChem CID91437431
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3-benzyl-4H-azepine-6-carboxylic acid
SMILESO=C(O)C1=CCC(Cc2ccccc2)=CN=C1
InChIInChI=1S/C14H13NO2/c16-14(17)13-7-6-12(9-15-10-13)8-11-4-2-1-3-5-11/h1-5,7,9-10H,6,8H2,(H,16,17)
InChIKeyYZIZPXYUZUPGTD-UHFFFAOYSA-N
XLogP2.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 20537348
CID 20537348
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4H-azepine-6-carboxylic acid?
The IUPAC name of 3-benzyl-4H-azepine-6-carboxylic acid (CID 91437431) is 3-benzyl-4H-azepine-6-carboxylic acid.
What is the SMILES notation for 3-benzyl-4H-azepine-6-carboxylic acid?
The canonical SMILES for 3-benzyl-4H-azepine-6-carboxylic acid is O=C(O)C1=CCC(Cc2ccccc2)=CN=C1.
What is the InChIKey of 3-benzyl-4H-azepine-6-carboxylic acid?
The InChIKey is YZIZPXYUZUPGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-14(17)13-7-6-12(9-15-10-13)8-11-4-2-1-3-5-11/h1-5,7,9-10H,6,8H2,(H,16,17).
What are the key properties of 3-benzyl-4H-azepine-6-carboxylic acid?
3-benzyl-4H-azepine-6-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4H-azepine-6-carboxylic acid is sourced from PubChem (CID 91437431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).