2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole

C12H15N3O2S — CID 176837849

IUPAC2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
SMILESCSN1CC(N2Cc3ccc([N+](=O)[O-])cc3C2)C1
InChIInChI=1S/C12H15N3O2S/c1-18-14-7-12(8-14)13-5-9-2-3-11(15(16)17)4-10(9)6-13/h2-4,12H,5-8H2,1H3
InChIKeyIYTZNEAMJNOQBH-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.87
Rot. Bonds3

About 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole

2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole (PubChem CID 176837849) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
PubChem CID176837849
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
SMILESCSN1CC(N2Cc3ccc([N+](=O)[O-])cc3C2)C1
InChIInChI=1S/C12H15N3O2S/c1-18-14-7-12(8-14)13-5-9-2-3-11(15(16)17)4-10(9)6-13/h2-4,12H,5-8H2,1H3
InChIKeyIYTZNEAMJNOQBH-UHFFFAOYSA-N
XLogP1.87
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
CID 175949801
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479
(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 177332600
5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride
CID 154880726
2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal
CID 174656563
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
CID 177384044
CID 177384044
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
CID 95608266
2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one
CID 58851598

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole?
The IUPAC name of 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole (CID 176837849) is 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole.
What is the SMILES notation for 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole?
The canonical SMILES for 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole is CSN1CC(N2Cc3ccc([N+](=O)[O-])cc3C2)C1.
What is the InChIKey of 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole?
The InChIKey is IYTZNEAMJNOQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-18-14-7-12(8-14)13-5-9-2-3-11(15(16)17)4-10(9)6-13/h2-4,12H,5-8H2,1H3.
What are the key properties of 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole?
2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole has a molecular weight of 265.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole is sourced from PubChem (CID 176837849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).