2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde

C16H22N2O — CID 167264283

IUPAC2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde
SMILESCC1=CCC(C)C(Cn2ccnc2C)C(C)=C1C=O
InChIInChI=1S/C16H22N2O/c1-11-5-6-12(2)16(10-19)13(3)15(11)9-18-8-7-17-14(18)4/h6-8,10-11,15H,5,9H2,1-4H3
InChIKeyUIBKTCQBAJRLGC-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.31
Rot. Bonds3

About 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde

2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde (PubChem CID 167264283) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde
PubChem CID167264283
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde
SMILESCC1=CCC(C)C(Cn2ccnc2C)C(C)=C1C=O
InChIInChI=1S/C16H22N2O/c1-11-5-6-12(2)16(10-19)13(3)15(11)9-18-8-7-17-14(18)4/h6-8,10-11,15H,5,9H2,1-4H3
InChIKeyUIBKTCQBAJRLGC-UHFFFAOYSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.31
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 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde?
The IUPAC name of 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde (CID 167264283) is 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde.
What is the SMILES notation for 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde?
The canonical SMILES for 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde is CC1=CCC(C)C(Cn2ccnc2C)C(C)=C1C=O.
What is the InChIKey of 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde?
The InChIKey is UIBKTCQBAJRLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-5-6-12(2)16(10-19)13(3)15(11)9-18-8-7-17-14(18)4/h6-8,10-11,15H,5,9H2,1-4H3.
What are the key properties of 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde?
2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde has a molecular weight of 258.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohepta-1,6-diene-1-carbaldehyde is sourced from PubChem (CID 167264283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).