6-methyl-5-nitro-1H-isoindole

C9H8N2O2 — CID 58142794

IUPAC6-methyl-5-nitro-1H-isoindole
SMILESCc1cc2c(cc1[N+](=O)[O-])C=NC2
InChIInChI=1S/C9H8N2O2/c1-6-2-7-4-10-5-8(7)3-9(6)11(12)13/h2-3,5H,4H2,1H3
InChIKeyRQJHBWASKNHPRR-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.84
Rot. Bonds1

About 6-methyl-5-nitro-1H-isoindole

6-methyl-5-nitro-1H-isoindole (PubChem CID 58142794) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 6-methyl-5-nitro-1H-isoindole.

Molecular Properties

Compound Name6-methyl-5-nitro-1H-isoindole
PubChem CID58142794
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name6-methyl-5-nitro-1H-isoindole
SMILESCc1cc2c(cc1[N+](=O)[O-])C=NC2
InChIInChI=1S/C9H8N2O2/c1-6-2-7-4-10-5-8(7)3-9(6)11(12)13/h2-3,5H,4H2,1H3
InChIKeyRQJHBWASKNHPRR-UHFFFAOYSA-N
XLogP1.84
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol
CID 158084112
6-methyl-5-nitro-2,1,3-benzothiadiazole
CID 19691924
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
6-methyl-7-nitroquinoxaline
CID 55271661
2,5-dimethyl-6-nitro-1,3-dihydroindazole
CID 170969058
6-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 59442001
5-methyl-2,4-dinitrobenzenethiol
CID 58962383
1-methyl-2-nitro-4,5-dinitrosobenzene
CID 3321739
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
1,4-dimethyl-2-nitrobenzene
CID 20849377
7-methyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66881586
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-1H-isoindole?
The IUPAC name of 6-methyl-5-nitro-1H-isoindole (CID 58142794) is 6-methyl-5-nitro-1H-isoindole.
What is the SMILES notation for 6-methyl-5-nitro-1H-isoindole?
The canonical SMILES for 6-methyl-5-nitro-1H-isoindole is Cc1cc2c(cc1[N+](=O)[O-])C=NC2.
What is the InChIKey of 6-methyl-5-nitro-1H-isoindole?
The InChIKey is RQJHBWASKNHPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-6-2-7-4-10-5-8(7)3-9(6)11(12)13/h2-3,5H,4H2,1H3.
What are the key properties of 6-methyl-5-nitro-1H-isoindole?
6-methyl-5-nitro-1H-isoindole has a molecular weight of 176.17 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-1H-isoindole is sourced from PubChem (CID 58142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).