4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde

C12H15NO2 — CID 174379209

IUPAC4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde
SMILESCC1(C)OCC(N)(C=O)c2ccccc21
InChIInChI=1S/C12H15NO2/c1-11(2)9-5-3-4-6-10(9)12(13,7-14)8-15-11/h3-7H,8,13H2,1-2H3
InChIKeyVOYCUUYSGXEVHW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.30
Rot. Bonds1

About 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde

4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde (PubChem CID 174379209) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde.

Molecular Properties

Compound Name4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde
PubChem CID174379209
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde
SMILESCC1(C)OCC(N)(C=O)c2ccccc21
InChIInChI=1S/C12H15NO2/c1-11(2)9-5-3-4-6-10(9)12(13,7-14)8-15-11/h3-7H,8,13H2,1-2H3
InChIKeyVOYCUUYSGXEVHW-UHFFFAOYSA-N
XLogP1.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde?
The IUPAC name of 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde (CID 174379209) is 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde.
What is the SMILES notation for 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde?
The canonical SMILES for 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde is CC1(C)OCC(N)(C=O)c2ccccc21.
What is the InChIKey of 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde?
The InChIKey is VOYCUUYSGXEVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-11(2)9-5-3-4-6-10(9)12(13,7-14)8-15-11/h3-7H,8,13H2,1-2H3.
What are the key properties of 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde?
4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde has a molecular weight of 205.26 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1-dimethyl-3H-isochromene-4-carbaldehyde is sourced from PubChem (CID 174379209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).