(1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde

C7H6O — CID 10931392

IUPAC(1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde
SMILESO=C[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1+1,2+1,3+1,4+1,5+1,7+1
InChIKeyHUMNYLRZRPPJDN-ZXJNGCBISA-N
MW112.08 g/mol
LogP1.50
Rot. Bonds1

About (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde

(1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde (PubChem CID 10931392) has the molecular formula C7H6O and a molecular weight of 112.08 g/mol. Its IUPAC name is (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde.

Molecular Properties

Compound Name(1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde
PubChem CID10931392
Molecular FormulaC7H6O
Molecular Weight112.08 g/mol
Exact Mass112.06
IUPAC Name(1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde
SMILESO=C[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1+1,2+1,3+1,4+1,5+1,7+1
InChIKeyHUMNYLRZRPPJDN-ZXJNGCBISA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde?
The IUPAC name of (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde (CID 10931392) is (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde.
What is the SMILES notation for (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde?
The canonical SMILES for (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde is O=C[13c]1[13cH][13cH][13cH][13cH][13cH]1.
What is the InChIKey of (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde?
The InChIKey is HUMNYLRZRPPJDN-ZXJNGCBISA-N. The full InChI is InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1+1,2+1,3+1,4+1,5+1,7+1.
What are the key properties of (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde?
(1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde has a molecular weight of 112.08 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde is sourced from PubChem (CID 10931392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).