3-propyl-1H-isochromene

C12H14O — CID 15417197

IUPAC3-propyl-1H-isochromene
SMILESCCCC1=Cc2ccccc2CO1
InChIInChI=1S/C12H14O/c1-2-5-12-8-10-6-3-4-7-11(10)9-13-12/h3-4,6-8H,2,5,9H2,1H3
InChIKeyMBRRXAFBJUWBGZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.36
Rot. Bonds2

About 3-propyl-1H-isochromene

3-propyl-1H-isochromene (PubChem CID 15417197) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-propyl-1H-isochromene.

Molecular Properties

Compound Name3-propyl-1H-isochromene
PubChem CID15417197
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-propyl-1H-isochromene
SMILESCCCC1=Cc2ccccc2CO1
InChIInChI=1S/C12H14O/c1-2-5-12-8-10-6-3-4-7-11(10)9-13-12/h3-4,6-8H,2,5,9H2,1H3
InChIKeyMBRRXAFBJUWBGZ-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1H-isochromene?
The IUPAC name of 3-propyl-1H-isochromene (CID 15417197) is 3-propyl-1H-isochromene.
What is the SMILES notation for 3-propyl-1H-isochromene?
The canonical SMILES for 3-propyl-1H-isochromene is CCCC1=Cc2ccccc2CO1.
What is the InChIKey of 3-propyl-1H-isochromene?
The InChIKey is MBRRXAFBJUWBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-5-12-8-10-6-3-4-7-11(10)9-13-12/h3-4,6-8H,2,5,9H2,1H3.
What are the key properties of 3-propyl-1H-isochromene?
3-propyl-1H-isochromene has a molecular weight of 174.24 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1H-isochromene is sourced from PubChem (CID 15417197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).