azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate

C8H11NO3 — CID 70506374

IUPACazanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate
SMILESO=C(O)C1=CCC(=C[O-])C=C1.[NH4+]
InChIInChI=1S/C8H8O3.H3N/c9-5-6-1-3-7(4-2-6)8(10)11;/h1,3-5,9H,2H2,(H,10,11);1H3
InChIKeyBYVIDKTZBRGAOG-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.58
Rot. Bonds1

About azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate

azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate (PubChem CID 70506374) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate.

Molecular Properties

Compound Nameazanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate
PubChem CID70506374
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameazanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate
SMILESO=C(O)C1=CCC(=C[O-])C=C1.[NH4+]
InChIInChI=1S/C8H8O3.H3N/c9-5-6-1-3-7(4-2-6)8(10)11;/h1,3-5,9H,2H2,(H,10,11);1H3
InChIKeyBYVIDKTZBRGAOG-UHFFFAOYSA-N
XLogP0.58
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexa-1,5-diene-1-carboxylic acid
CID 181650
3-Hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 12468215
4-Methylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 53838726
4-Methylcyclohexa-1,5-diene-1-carboxylic acid
CID 55299625
3-Cyclohexa-1,4-dien-1-yl-2-methylprop-2-enoic acid
CID 67419583
4-Hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 123232738
3h-2-Benzopyran-7-carboxylic acid
CID 129656587
1,6-Methanodeca-1,3,5,7,9-pentaene-2-carboxylic acid
CID 129674173
3-Methylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 135043091
(3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid
CID 139242655
(5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
CID 139242660
(5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
CID 139242667

Frequently Asked Questions

What is the IUPAC name of azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate?
The IUPAC name of azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate (CID 70506374) is azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate.
What is the SMILES notation for azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate?
The canonical SMILES for azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate is O=C(O)C1=CCC(=C[O-])C=C1.[NH4+].
What is the InChIKey of azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate?
The InChIKey is BYVIDKTZBRGAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.H3N/c9-5-6-1-3-7(4-2-6)8(10)11;/h1,3-5,9H,2H2,(H,10,11);1H3.
What are the key properties of azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate?
azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate has a molecular weight of 169.18 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (4-carboxycyclohexa-2,4-dien-1-ylidene)methanolate is sourced from PubChem (CID 70506374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).