7-iminocyclohepta-1,3,5-triene-1-carboxylic acid

C8H7NO2 — CID 90753812

IUPAC7-iminocyclohepta-1,3,5-triene-1-carboxylic acid
SMILES[H]/N=c1\cccccc1C(=O)O
InChIInChI=1S/C8H7NO2/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5,9H,(H,10,11)/b9-7+
InChIKeyDRQKHZURIJOHSX-VQHVLOKHSA-N
MW149.15 g/mol
LogP0.86
Rot. Bonds1

About 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid

7-iminocyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 90753812) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-iminocyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID90753812
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name7-iminocyclohepta-1,3,5-triene-1-carboxylic acid
SMILES[H]/N=c1\cccccc1C(=O)O
InChIInChI=1S/C8H7NO2/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5,9H,(H,10,11)/b9-7+
InChIKeyDRQKHZURIJOHSX-VQHVLOKHSA-N
XLogP0.86
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid (CID 90753812) is 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid is [H]/N=c1\cccccc1C(=O)O.
What is the InChIKey of 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is DRQKHZURIJOHSX-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H7NO2/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5,9H,(H,10,11)/b9-7+.
What are the key properties of 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid?
7-iminocyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 149.15 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iminocyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 90753812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).