3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde

C11H12N2O — CID 142042332

IUPAC3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CC1=CCCC=C1
InChIInChI=1S/C11H12N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h2,4-6,8-9H,1,3,7H2
InChIKeyISZDDQPZSWTZPZ-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.97
Rot. Bonds3

About 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde

3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde (PubChem CID 142042332) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde
PubChem CID142042332
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CC1=CCCC=C1
InChIInChI=1S/C11H12N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h2,4-6,8-9H,1,3,7H2
InChIKeyISZDDQPZSWTZPZ-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde (CID 142042332) is 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde is O=Cc1cncn1CC1=CCCC=C1.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde?
The InChIKey is ISZDDQPZSWTZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h2,4-6,8-9H,1,3,7H2.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde?
3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde has a molecular weight of 188.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 142042332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).