4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid

C8H7NO2 — CID 76851382

IUPAC4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
SMILESN=C=C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H7NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-4,9H,2H2,(H,10,11)
InChIKeyNLYADFIBVOKTKN-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.13
Rot. Bonds1

About 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid

4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 76851382) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID76851382
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
SMILESN=C=C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H7NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-4,9H,2H2,(H,10,11)
InChIKeyNLYADFIBVOKTKN-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid (CID 76851382) is 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid is N=C=C1C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NLYADFIBVOKTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-4,9H,2H2,(H,10,11).
What are the key properties of 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 149.15 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 76851382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).