5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole

C10H11ClN2O2 — CID 82473617

IUPAC5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole
SMILESCC1(C)CNc2c([N+](=O)[O-])cc(Cl)cc21
InChIInChI=1S/C10H11ClN2O2/c1-10(2)5-12-9-7(10)3-6(11)4-8(9)13(14)15/h3-4,12H,5H2,1-2H3
InChIKeyKJUZKJCBIMHAIF-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.95
Rot. Bonds1

About 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole

5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole (PubChem CID 82473617) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole
PubChem CID82473617
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole
SMILESCC1(C)CNc2c([N+](=O)[O-])cc(Cl)cc21
InChIInChI=1S/C10H11ClN2O2/c1-10(2)5-12-9-7(10)3-6(11)4-8(9)13(14)15/h3-4,12H,5H2,1-2H3
InChIKeyKJUZKJCBIMHAIF-UHFFFAOYSA-N
XLogP2.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole?
The IUPAC name of 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole (CID 82473617) is 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole.
What is the SMILES notation for 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole?
The canonical SMILES for 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole is CC1(C)CNc2c([N+](=O)[O-])cc(Cl)cc21.
What is the InChIKey of 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole?
The InChIKey is KJUZKJCBIMHAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-10(2)5-12-9-7(10)3-6(11)4-8(9)13(14)15/h3-4,12H,5H2,1-2H3.
What are the key properties of 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole?
5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole has a molecular weight of 226.66 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole is sourced from PubChem (CID 82473617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).