4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde

C15H12O2 — CID 143766006

IUPAC4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
SMILESO=Cc1ccc(C(=O)C2=CC=CCC=C2)cc1
InChIInChI=1S/C15H12O2/c16-11-12-7-9-14(10-8-12)15(17)13-5-3-1-2-4-6-13/h1,3-11H,2H2
InChIKeyHMEKUDREDUOTAN-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.12
Rot. Bonds3

About 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde

4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde (PubChem CID 143766006) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde.

Molecular Properties

Compound Name4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
PubChem CID143766006
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
SMILESO=Cc1ccc(C(=O)C2=CC=CCC=C2)cc1
InChIInChI=1S/C15H12O2/c16-11-12-7-9-14(10-8-12)15(17)13-5-3-1-2-4-6-13/h1,3-11H,2H2
InChIKeyHMEKUDREDUOTAN-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
CID 142073743
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
4-formylbenzoate
CID 4289537
4-(4-chlorobenzoyl)benzaldehyde
CID 12925059
N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide
CID 142928444
azanium 4-formylbenzoic acid
CID 21271797
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
4-[4-(4-fluorobenzoyl)phenyl]benzaldehyde
CID 175444205
4-cyclohexa-1,3-dien-1-ylbenzaldehyde
CID 89145336
4-hydroxybenzaldehyde;propan-2-ol
CID 18939132
4-(2-chlorobenzoyl)benzaldehyde
CID 82118162
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
CID 155599989

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde?
The IUPAC name of 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde (CID 143766006) is 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde.
What is the SMILES notation for 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde?
The canonical SMILES for 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde is O=Cc1ccc(C(=O)C2=CC=CCC=C2)cc1.
What is the InChIKey of 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde?
The InChIKey is HMEKUDREDUOTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2/c16-11-12-7-9-14(10-8-12)15(17)13-5-3-1-2-4-6-13/h1,3-11H,2H2.
What are the key properties of 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde?
4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde has a molecular weight of 224.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde is sourced from PubChem (CID 143766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).