3-(3-methylphenyl)-7-nitrosoisochromen-1-one

C16H11NO3 — CID 138613162

IUPAC3-(3-methylphenyl)-7-nitrosoisochromen-1-one
SMILESCc1cccc(-c2cc3ccc(N=O)cc3c(=O)o2)c1
InChIInChI=1S/C16H11NO3/c1-10-3-2-4-12(7-10)15-8-11-5-6-13(17-19)9-14(11)16(18)20-15/h2-9H,1H3
InChIKeySTJFIJFEWVDSAZ-UHFFFAOYSA-N
MW265.27 g/mol
LogP4.17
Rot. Bonds2

About 3-(3-methylphenyl)-7-nitrosoisochromen-1-one

3-(3-methylphenyl)-7-nitrosoisochromen-1-one (PubChem CID 138613162) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(3-methylphenyl)-7-nitrosoisochromen-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-7-nitrosoisochromen-1-one
PubChem CID138613162
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name3-(3-methylphenyl)-7-nitrosoisochromen-1-one
SMILESCc1cccc(-c2cc3ccc(N=O)cc3c(=O)o2)c1
InChIInChI=1S/C16H11NO3/c1-10-3-2-4-12(7-10)15-8-11-5-6-13(17-19)9-14(11)16(18)20-15/h2-9H,1H3
InChIKeySTJFIJFEWVDSAZ-UHFFFAOYSA-N
XLogP4.17
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-7-nitrosoisochromen-1-one?
The IUPAC name of 3-(3-methylphenyl)-7-nitrosoisochromen-1-one (CID 138613162) is 3-(3-methylphenyl)-7-nitrosoisochromen-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-7-nitrosoisochromen-1-one?
The canonical SMILES for 3-(3-methylphenyl)-7-nitrosoisochromen-1-one is Cc1cccc(-c2cc3ccc(N=O)cc3c(=O)o2)c1.
What is the InChIKey of 3-(3-methylphenyl)-7-nitrosoisochromen-1-one?
The InChIKey is STJFIJFEWVDSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c1-10-3-2-4-12(7-10)15-8-11-5-6-13(17-19)9-14(11)16(18)20-15/h2-9H,1H3.
What are the key properties of 3-(3-methylphenyl)-7-nitrosoisochromen-1-one?
3-(3-methylphenyl)-7-nitrosoisochromen-1-one has a molecular weight of 265.27 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-7-nitrosoisochromen-1-one is sourced from PubChem (CID 138613162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).