2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole

C9H10N2O2 — CID 121375479

IUPAC2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
SMILES[2H]CN1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C9H10N2O2/c1-10-5-7-2-3-9(11(12)13)4-8(7)6-10/h2-4H,5-6H2,1H3/i1D
InChIKeyKBRUQEDLLNRMKU-MICDWDOJSA-N
MW179.20 g/mol
LogP1.54
Rot. Bonds2

About 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole

2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole (PubChem CID 121375479) has the molecular formula C9H10N2O2 and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
PubChem CID121375479
Molecular FormulaC9H10N2O2
Molecular Weight179.20 g/mol
Exact Mass179.08
IUPAC Name2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
SMILES[2H]CN1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C9H10N2O2/c1-10-5-7-2-3-9(11(12)13)4-8(7)6-10/h2-4H,5-6H2,1H3/i1D
InChIKeyKBRUQEDLLNRMKU-MICDWDOJSA-N
XLogP1.54
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.54
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

2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal
CID 174656563
5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride
CID 154880726
2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
CID 176837849
2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
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4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
CID 177384044
CID 177384044
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
CID 59806885
2,6-dinitro-9H-fluorene
CID 3582885
3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
CID 69140709

Frequently Asked Questions

What is the IUPAC name of 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole?
The IUPAC name of 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole (CID 121375479) is 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole.
What is the SMILES notation for 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole?
The canonical SMILES for 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole is [2H]CN1Cc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole?
The InChIKey is KBRUQEDLLNRMKU-MICDWDOJSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-10-5-7-2-3-9(11(12)13)4-8(7)6-10/h2-4H,5-6H2,1H3/i1D.
What are the key properties of 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole?
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole has a molecular weight of 179.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole is sourced from PubChem (CID 121375479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).