2H-chromene;isochromen-1-one

C18H14O3 — CID 157183145

IUPAC2H-chromene;isochromen-1-one
SMILESC1=Cc2ccccc2OC1.O=c1occc2ccccc12
InChIInChI=1S/C9H6O2.C9H8O/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-6-9-8(4-1)5-3-7-10-9/h1-6H;1-6H,7H2
InChIKeyAOUIQAXZYXKRKK-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.89
Rot. Bonds

About 2H-chromene;isochromen-1-one

2H-chromene;isochromen-1-one (PubChem CID 157183145) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2H-chromene;isochromen-1-one.

Molecular Properties

Compound Name2H-chromene;isochromen-1-one
PubChem CID157183145
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name2H-chromene;isochromen-1-one
SMILESC1=Cc2ccccc2OC1.O=c1occc2ccccc12
InChIInChI=1S/C9H6O2.C9H8O/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-6-9-8(4-1)5-3-7-10-9/h1-6H;1-6H,7H2
InChIKeyAOUIQAXZYXKRKK-UHFFFAOYSA-N
XLogP3.89
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-chromene;isochromen-1-one?
The IUPAC name of 2H-chromene;isochromen-1-one (CID 157183145) is 2H-chromene;isochromen-1-one.
What is the SMILES notation for 2H-chromene;isochromen-1-one?
The canonical SMILES for 2H-chromene;isochromen-1-one is C1=Cc2ccccc2OC1.O=c1occc2ccccc12.
What is the InChIKey of 2H-chromene;isochromen-1-one?
The InChIKey is AOUIQAXZYXKRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C9H8O/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-6-9-8(4-1)5-3-7-10-9/h1-6H;1-6H,7H2.
What are the key properties of 2H-chromene;isochromen-1-one?
2H-chromene;isochromen-1-one has a molecular weight of 278.31 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene;isochromen-1-one is sourced from PubChem (CID 157183145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).