5-iminocyclohepta-1,6-diene-1-carboxylic acid

C8H9NO2 — CID 90903419

IUPAC5-iminocyclohepta-1,6-diene-1-carboxylic acid
SMILES[H]/N=C1/C=CC(C(=O)O)=CCC1
InChIInChI=1S/C8H9NO2/c9-7-3-1-2-6(4-5-7)8(10)11/h2,4-5,9H,1,3H2,(H,10,11)/b9-7+
InChIKeyJEBQFJYYTDKAIK-VQHVLOKHSA-N
MW151.16 g/mol
LogP1.37
Rot. Bonds1

About 5-iminocyclohepta-1,6-diene-1-carboxylic acid

5-iminocyclohepta-1,6-diene-1-carboxylic acid (PubChem CID 90903419) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 5-iminocyclohepta-1,6-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-iminocyclohepta-1,6-diene-1-carboxylic acid
PubChem CID90903419
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name5-iminocyclohepta-1,6-diene-1-carboxylic acid
SMILES[H]/N=C1/C=CC(C(=O)O)=CCC1
InChIInChI=1S/C8H9NO2/c9-7-3-1-2-6(4-5-7)8(10)11/h2,4-5,9H,1,3H2,(H,10,11)/b9-7+
InChIKeyJEBQFJYYTDKAIK-VQHVLOKHSA-N
XLogP1.37
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Iminoterephthalic acid
CID 177821493
6-Iminocyclohexa-1,3-diene-1-carboxylic acid
CID 20541301
4-Hydrazinylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 67791154
4-Hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid
CID 88919682
4-Iminocyclohexa-1,5-diene-1-carboxylic acid
CID 89037446
(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid
CID 89261226
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
3-Imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid
CID 90743816
7-Iminocyclohepta-1,3,5-triene-1-carboxylic acid
CID 90753812
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid
CID 123240080
2-(5-Iminocyclohepta-1,6-dien-1-yl)acetic acid
CID 123322240

Frequently Asked Questions

What is the IUPAC name of 5-iminocyclohepta-1,6-diene-1-carboxylic acid?
The IUPAC name of 5-iminocyclohepta-1,6-diene-1-carboxylic acid (CID 90903419) is 5-iminocyclohepta-1,6-diene-1-carboxylic acid.
What is the SMILES notation for 5-iminocyclohepta-1,6-diene-1-carboxylic acid?
The canonical SMILES for 5-iminocyclohepta-1,6-diene-1-carboxylic acid is [H]/N=C1/C=CC(C(=O)O)=CCC1.
What is the InChIKey of 5-iminocyclohepta-1,6-diene-1-carboxylic acid?
The InChIKey is JEBQFJYYTDKAIK-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H9NO2/c9-7-3-1-2-6(4-5-7)8(10)11/h2,4-5,9H,1,3H2,(H,10,11)/b9-7+.
What are the key properties of 5-iminocyclohepta-1,6-diene-1-carboxylic acid?
5-iminocyclohepta-1,6-diene-1-carboxylic acid has a molecular weight of 151.16 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminocyclohepta-1,6-diene-1-carboxylic acid is sourced from PubChem (CID 90903419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).