3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde

C12H12N2O — CID 142808856

IUPAC3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CC1=CC=CCC=C1
InChIInChI=1S/C12H12N2O/c15-9-12-7-13-10-14(12)8-11-5-3-1-2-4-6-11/h1,3-7,9-10H,2,8H2
InChIKeyYPJUKWCBULEFQR-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.14
Rot. Bonds3

About 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde

3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde (PubChem CID 142808856) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde
PubChem CID142808856
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CC1=CC=CCC=C1
InChIInChI=1S/C12H12N2O/c15-9-12-7-13-10-14(12)8-11-5-3-1-2-4-6-11/h1,3-7,9-10H,2,8H2
InChIKeyYPJUKWCBULEFQR-UHFFFAOYSA-N
XLogP2.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 573592
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CID 3159610
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CID 573419
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CID 17956783
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CID 10240870
CID 10240870
CID 3159672
CID 3159672
CID 13509872
CID 13509872
CID 15339512
CID 15339512
CID 21097280
CID 21097280
CID 21097315
CID 21097315
CID 66132501
CID 66132501
CID 83872243
CID 83872243

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde (CID 142808856) is 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde is O=Cc1cncn1CC1=CC=CCC=C1.
What is the InChIKey of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde?
The InChIKey is YPJUKWCBULEFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-9-12-7-13-10-14(12)8-11-5-3-1-2-4-6-11/h1,3-7,9-10H,2,8H2.
What are the key properties of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde?
3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepta-1,3,6-trien-1-ylmethyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 142808856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).