2-nitroso-1,3-dihydroisoindole

C8H8N2O — CID 12710701

IUPAC2-nitroso-1,3-dihydroisoindole
SMILESO=NN1Cc2ccccc2C1
InChIInChI=1S/C8H8N2O/c11-9-10-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
InChIKeyDDCSCPRXCTVGSD-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.68
Rot. Bonds1

About 2-nitroso-1,3-dihydroisoindole

2-nitroso-1,3-dihydroisoindole (PubChem CID 12710701) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-nitroso-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-nitroso-1,3-dihydroisoindole
PubChem CID12710701
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name2-nitroso-1,3-dihydroisoindole
SMILESO=NN1Cc2ccccc2C1
InChIInChI=1S/C8H8N2O/c11-9-10-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
InChIKeyDDCSCPRXCTVGSD-UHFFFAOYSA-N
XLogP1.68
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitroso-1,3-dihydroisoindole?
The IUPAC name of 2-nitroso-1,3-dihydroisoindole (CID 12710701) is 2-nitroso-1,3-dihydroisoindole.
What is the SMILES notation for 2-nitroso-1,3-dihydroisoindole?
The canonical SMILES for 2-nitroso-1,3-dihydroisoindole is O=NN1Cc2ccccc2C1.
What is the InChIKey of 2-nitroso-1,3-dihydroisoindole?
The InChIKey is DDCSCPRXCTVGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c11-9-10-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2.
What are the key properties of 2-nitroso-1,3-dihydroisoindole?
2-nitroso-1,3-dihydroisoindole has a molecular weight of 148.16 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-1,3-dihydroisoindole is sourced from PubChem (CID 12710701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).