7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde

C10H10NO2+ — CID 59409462

IUPAC7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde
SMILESC[N+]1(C)c2cc(C=O)c(C=O)cc21
InChIInChI=1S/C10H10NO2/c1-11(2)9-3-7(5-12)8(6-13)4-10(9)11/h3-6H,1-2H3/q+1
InChIKeyKTYJXYDIWMDMOZ-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.52
Rot. Bonds2

About 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde

7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde (PubChem CID 59409462) has the molecular formula C10H10NO2+ and a molecular weight of 176.19 g/mol. Its IUPAC name is 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde.

Molecular Properties

Compound Name7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde
PubChem CID59409462
Molecular FormulaC10H10NO2+
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde
SMILESC[N+]1(C)c2cc(C=O)c(C=O)cc21
InChIInChI=1S/C10H10NO2/c1-11(2)9-3-7(5-12)8(6-13)4-10(9)11/h3-6H,1-2H3/q+1
InChIKeyKTYJXYDIWMDMOZ-UHFFFAOYSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-5-methylthiophene-3-carbaldehyde
CID 83480225
1,3-dihydro-2-benzofuran-5,6-dicarbaldehyde
CID 130026369
5,8-dimethylnaphthalene-2,3-dicarbaldehyde
CID 12579975
5-methylfuran-2,3-dicarbaldehyde
CID 21297715
ethane;4-hydroxyphthalaldehyde
CID 90973394
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
CID 143927164
CID 143927164
3,5-difluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84770629
1H-pyrrole-2,3,5-tricarbaldehyde
CID 12914964
5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde
CID 89193680
[5-formyl-2,3-dimethoxy-6-(methyl-λ2-stannanyl)phenyl]-methyltin
CID 174370211
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde?
The IUPAC name of 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde (CID 59409462) is 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde.
What is the SMILES notation for 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde?
The canonical SMILES for 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde is C[N+]1(C)c2cc(C=O)c(C=O)cc21.
What is the InChIKey of 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde?
The InChIKey is KTYJXYDIWMDMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NO2/c1-11(2)9-3-7(5-12)8(6-13)4-10(9)11/h3-6H,1-2H3/q+1.
What are the key properties of 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde?
7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde has a molecular weight of 176.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-7-azoniabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarbaldehyde is sourced from PubChem (CID 59409462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).