3,3-dimethyl-5,7-dinitro-1,2-dihydroindole

C10H11N3O4 — CID 82476606

IUPAC3,3-dimethyl-5,7-dinitro-1,2-dihydroindole
SMILESCC1(C)CNc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C10H11N3O4/c1-10(2)5-11-9-7(10)3-6(12(14)15)4-8(9)13(16)17/h3-4,11H,5H2,1-2H3
InChIKeyIMABIFYKDIKCGH-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.21
Rot. Bonds2

About 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole

3,3-dimethyl-5,7-dinitro-1,2-dihydroindole (PubChem CID 82476606) has the molecular formula C10H11N3O4 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole.

Molecular Properties

Compound Name3,3-dimethyl-5,7-dinitro-1,2-dihydroindole
PubChem CID82476606
Molecular FormulaC10H11N3O4
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name3,3-dimethyl-5,7-dinitro-1,2-dihydroindole
SMILESCC1(C)CNc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C10H11N3O4/c1-10(2)5-11-9-7(10)3-6(12(14)15)4-8(9)13(16)17/h3-4,11H,5H2,1-2H3
InChIKeyIMABIFYKDIKCGH-UHFFFAOYSA-N
XLogP2.21
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole?
The IUPAC name of 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole (CID 82476606) is 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole.
What is the SMILES notation for 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole?
The canonical SMILES for 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole is CC1(C)CNc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21.
What is the InChIKey of 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole?
The InChIKey is IMABIFYKDIKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-10(2)5-11-9-7(10)3-6(12(14)15)4-8(9)13(16)17/h3-4,11H,5H2,1-2H3.
What are the key properties of 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole?
3,3-dimethyl-5,7-dinitro-1,2-dihydroindole has a molecular weight of 237.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5,7-dinitro-1,2-dihydroindole is sourced from PubChem (CID 82476606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).