7-chloro-1-hydroxyisochromen-3-one

C9H5ClO3 — CID 57092008

IUPAC7-chloro-1-hydroxyisochromen-3-one
SMILESO=c1cc2ccc(Cl)cc2c(O)o1
InChIInChI=1S/C9H5ClO3/c10-6-2-1-5-3-8(11)13-9(12)7(5)4-6/h1-4,12H
InChIKeyBBMKTKRDMGDEKT-UHFFFAOYSA-N
MW196.59 g/mol
LogP2.15
Rot. Bonds

About 7-chloro-1-hydroxyisochromen-3-one

7-chloro-1-hydroxyisochromen-3-one (PubChem CID 57092008) has the molecular formula C9H5ClO3 and a molecular weight of 196.59 g/mol. Its IUPAC name is 7-chloro-1-hydroxyisochromen-3-one.

Molecular Properties

Compound Name7-chloro-1-hydroxyisochromen-3-one
PubChem CID57092008
Molecular FormulaC9H5ClO3
Molecular Weight196.59 g/mol
Exact Mass195.99
IUPAC Name7-chloro-1-hydroxyisochromen-3-one
SMILESO=c1cc2ccc(Cl)cc2c(O)o1
InChIInChI=1S/C9H5ClO3/c10-6-2-1-5-3-8(11)13-9(12)7(5)4-6/h1-4,12H
InChIKeyBBMKTKRDMGDEKT-UHFFFAOYSA-N
XLogP2.15
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-hydroxyisochromen-3-one?
The IUPAC name of 7-chloro-1-hydroxyisochromen-3-one (CID 57092008) is 7-chloro-1-hydroxyisochromen-3-one.
What is the SMILES notation for 7-chloro-1-hydroxyisochromen-3-one?
The canonical SMILES for 7-chloro-1-hydroxyisochromen-3-one is O=c1cc2ccc(Cl)cc2c(O)o1.
What is the InChIKey of 7-chloro-1-hydroxyisochromen-3-one?
The InChIKey is BBMKTKRDMGDEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO3/c10-6-2-1-5-3-8(11)13-9(12)7(5)4-6/h1-4,12H.
What are the key properties of 7-chloro-1-hydroxyisochromen-3-one?
7-chloro-1-hydroxyisochromen-3-one has a molecular weight of 196.59 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-hydroxyisochromen-3-one is sourced from PubChem (CID 57092008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).