8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile

C10H6ClNO2 — CID 114517421

IUPAC8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile
SMILESN#CC1Cc2cccc(Cl)c2C(=O)O1
InChIInChI=1S/C10H6ClNO2/c11-8-3-1-2-6-4-7(5-12)14-10(13)9(6)8/h1-3,7H,4H2
InChIKeyIPJVZEZJZZRQKR-UHFFFAOYSA-N
MW207.62 g/mol
LogP1.95
Rot. Bonds

About 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile

8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile (PubChem CID 114517421) has the molecular formula C10H6ClNO2 and a molecular weight of 207.62 g/mol. Its IUPAC name is 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile
PubChem CID114517421
Molecular FormulaC10H6ClNO2
Molecular Weight207.62 g/mol
Exact Mass207.01
IUPAC Name8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile
SMILESN#CC1Cc2cccc(Cl)c2C(=O)O1
InChIInChI=1S/C10H6ClNO2/c11-8-3-1-2-6-4-7(5-12)14-10(13)9(6)8/h1-3,7H,4H2
InChIKeyIPJVZEZJZZRQKR-UHFFFAOYSA-N
XLogP1.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile?
The IUPAC name of 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile (CID 114517421) is 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile.
What is the SMILES notation for 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile?
The canonical SMILES for 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile is N#CC1Cc2cccc(Cl)c2C(=O)O1.
What is the InChIKey of 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile?
The InChIKey is IPJVZEZJZZRQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2/c11-8-3-1-2-6-4-7(5-12)14-10(13)9(6)8/h1-3,7H,4H2.
What are the key properties of 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile?
8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile has a molecular weight of 207.62 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-oxo-3,4-dihydroisochromene-3-carbonitrile is sourced from PubChem (CID 114517421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).