cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde

C12H15N3O2 — CID 87490692

IUPACcyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde
SMILESCn1ccnc1C=O.NC(=O)C1C=CC=CC1
InChIInChI=1S/C7H9NO.C5H6N2O/c8-7(9)6-4-2-1-3-5-6;1-7-3-2-6-5(7)4-8/h1-4,6H,5H2,(H2,8,9);2-4H,1H3
InChIKeyRWNFLMXDOCABQC-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.84
Rot. Bonds2

About cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde

cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde (PubChem CID 87490692) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde
PubChem CID87490692
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namecyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde
SMILESCn1ccnc1C=O.NC(=O)C1C=CC=CC1
InChIInChI=1S/C7H9NO.C5H6N2O/c8-7(9)6-4-2-1-3-5-6;1-7-3-2-6-5(7)4-8/h1-4,6H,5H2,(H2,8,9);2-4H,1H3
InChIKeyRWNFLMXDOCABQC-UHFFFAOYSA-N
XLogP0.84
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde?
The IUPAC name of cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde (CID 87490692) is cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde.
What is the SMILES notation for cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde?
The canonical SMILES for cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde is Cn1ccnc1C=O.NC(=O)C1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde?
The InChIKey is RWNFLMXDOCABQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.C5H6N2O/c8-7(9)6-4-2-1-3-5-6;1-7-3-2-6-5(7)4-8/h1-4,6H,5H2,(H2,8,9);2-4H,1H3.
What are the key properties of cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde?
cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde has a molecular weight of 233.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1-carboxamide;1-methylimidazole-2-carbaldehyde is sourced from PubChem (CID 87490692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).