4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid

C8H9NO2 — CID 91356816

IUPAC4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C/C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-6,9H,2H2,(H,10,11)/b9-5+
InChIKeyQLUGECBTQBZWPL-WEVVVXLNSA-N
MW151.16 g/mol
LogP1.22
Rot. Bonds2

About 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid

4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 91356816) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID91356816
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C/C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-6,9H,2H2,(H,10,11)/b9-5+
InChIKeyQLUGECBTQBZWPL-WEVVVXLNSA-N
XLogP1.22
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.22
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

(4R)-4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 68275244
4-Aminomethyl-cyclohexa-1,5-dienecarboxylic acid
CID 77460456
(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
CID 90751275
Methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
CID 91097680
(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
CID 118457112
(Z,2E)-2-(1-iminopropan-2-ylidene)pent-3-enoic acid
CID 118687435
2-(2-Iminoethylidene)pent-3-enoic acid
CID 123230780
8-Imino-5,6-dimethylocta-2,5-dienoic acid
CID 123533250
2-Ethylidene-5-iminopent-3-enoic acid
CID 123689106
(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid
CID 126486880
(1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid
CID 138719986
(2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine
CID 145129839

Frequently Asked Questions

What is the IUPAC name of 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid (CID 91356816) is 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid is [H]/N=C/C1C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is QLUGECBTQBZWPL-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-6,9H,2H2,(H,10,11)/b9-5+.
What are the key properties of 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid?
4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 151.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 91356816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).