2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid

C9H11NO2 — CID 123322240

IUPAC2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid
SMILES[H]/N=C1/C=CC(CC(=O)O)=CCC1
InChIInChI=1S/C9H11NO2/c10-8-3-1-2-7(4-5-8)6-9(11)12/h2,4-5,10H,1,3,6H2,(H,11,12)/b10-8+
InChIKeyRYJUXUANQASAIP-CSKARUKUSA-N
MW165.19 g/mol
LogP1.76
Rot. Bonds2

About 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid

2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid (PubChem CID 123322240) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid
PubChem CID123322240
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid
SMILES[H]/N=C1/C=CC(CC(=O)O)=CCC1
InChIInChI=1S/C9H11NO2/c10-8-3-1-2-7(4-5-8)6-9(11)12/h2,4-5,10H,1,3,6H2,(H,11,12)/b10-8+
InChIKeyRYJUXUANQASAIP-CSKARUKUSA-N
XLogP1.76
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid?
The IUPAC name of 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid (CID 123322240) is 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid?
The canonical SMILES for 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid is [H]/N=C1/C=CC(CC(=O)O)=CCC1.
What is the InChIKey of 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid?
The InChIKey is RYJUXUANQASAIP-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8-3-1-2-7(4-5-8)6-9(11)12/h2,4-5,10H,1,3,6H2,(H,11,12)/b10-8+.
What are the key properties of 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid?
2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid has a molecular weight of 165.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iminocyclohepta-1,6-dien-1-yl)acetic acid is sourced from PubChem (CID 123322240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).