1-benzazocine-2-carboxylic acid

C12H9NO2 — CID 69129110

IUPAC1-benzazocine-2-carboxylic acid
SMILESO=C(O)C1=CC=CC=c2cccc/c2=N/1
InChIInChI=1S/C12H9NO2/c14-12(15)11-8-4-2-6-9-5-1-3-7-10(9)13-11/h1-8H,(H,14,15)/b4-2?,6-2?,8-4?,9-6?,11-8?,13-10-,13-11?
InChIKeyNJKMAMNHLIRKCV-PCJBBXFPSA-N
MW199.21 g/mol
LogP0.62
Rot. Bonds1

About 1-benzazocine-2-carboxylic acid

1-benzazocine-2-carboxylic acid (PubChem CID 69129110) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-benzazocine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzazocine-2-carboxylic acid
PubChem CID69129110
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name1-benzazocine-2-carboxylic acid
SMILESO=C(O)C1=CC=CC=c2cccc/c2=N/1
InChIInChI=1S/C12H9NO2/c14-12(15)11-8-4-2-6-9-5-1-3-7-10(9)13-11/h1-8H,(H,14,15)/b4-2?,6-2?,8-4?,9-6?,11-8?,13-10-,13-11?
InChIKeyNJKMAMNHLIRKCV-PCJBBXFPSA-N
XLogP0.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzazocine-2-carboxylic acid?
The IUPAC name of 1-benzazocine-2-carboxylic acid (CID 69129110) is 1-benzazocine-2-carboxylic acid.
What is the SMILES notation for 1-benzazocine-2-carboxylic acid?
The canonical SMILES for 1-benzazocine-2-carboxylic acid is O=C(O)C1=CC=CC=c2cccc/c2=N/1.
What is the InChIKey of 1-benzazocine-2-carboxylic acid?
The InChIKey is NJKMAMNHLIRKCV-PCJBBXFPSA-N. The full InChI is InChI=1S/C12H9NO2/c14-12(15)11-8-4-2-6-9-5-1-3-7-10(9)13-11/h1-8H,(H,14,15)/b4-2?,6-2?,8-4?,9-6?,11-8?,13-10-,13-11?.
What are the key properties of 1-benzazocine-2-carboxylic acid?
1-benzazocine-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzazocine-2-carboxylic acid is sourced from PubChem (CID 69129110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).