azocine-3-carboxylic acid

C8H7NO2 — CID 70084235

IUPACazocine-3-carboxylic acid
SMILESO=C(O)C1=C/N=C\C=CC=C1
InChIInChI=1S/C8H7NO2/c10-8(11)7-4-2-1-3-5-9-6-7/h1-6H,(H,10,11)/b2-1?,3-1?,4-2?,5-3?,7-4?,7-6?,9-5-,9-6?
InChIKeyHSARTNPLQLNLAP-PSCQXDOISA-N
MW149.15 g/mol
LogP1.15
Rot. Bonds1

About azocine-3-carboxylic acid

azocine-3-carboxylic acid (PubChem CID 70084235) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is azocine-3-carboxylic acid.

Molecular Properties

Compound Nameazocine-3-carboxylic acid
PubChem CID70084235
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Nameazocine-3-carboxylic acid
SMILESO=C(O)C1=C/N=C\C=CC=C1
InChIInChI=1S/C8H7NO2/c10-8(11)7-4-2-1-3-5-9-6-7/h1-6H,(H,10,11)/b2-1?,3-1?,4-2?,5-3?,7-4?,7-6?,9-5-,9-6?
InChIKeyHSARTNPLQLNLAP-PSCQXDOISA-N
XLogP1.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azocine-3-carboxylic acid?
The IUPAC name of azocine-3-carboxylic acid (CID 70084235) is azocine-3-carboxylic acid.
What is the SMILES notation for azocine-3-carboxylic acid?
The canonical SMILES for azocine-3-carboxylic acid is O=C(O)C1=C/N=C\C=CC=C1.
What is the InChIKey of azocine-3-carboxylic acid?
The InChIKey is HSARTNPLQLNLAP-PSCQXDOISA-N. The full InChI is InChI=1S/C8H7NO2/c10-8(11)7-4-2-1-3-5-9-6-7/h1-6H,(H,10,11)/b2-1?,3-1?,4-2?,5-3?,7-4?,7-6?,9-5-,9-6?.
What are the key properties of azocine-3-carboxylic acid?
azocine-3-carboxylic acid has a molecular weight of 149.15 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azocine-3-carboxylic acid is sourced from PubChem (CID 70084235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).