2,3,3,7-tetramethyl-5-nitroindole

C12H14N2O2 — CID 20553403

IUPAC2,3,3,7-tetramethyl-5-nitroindole
SMILESCC1=Nc2c(C)cc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C12H14N2O2/c1-7-5-9(14(15)16)6-10-11(7)13-8(2)12(10,3)4/h5-6H,1-4H3
InChIKeyPDRLCXSJWGIGBP-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.29
Rot. Bonds1

About 2,3,3,7-tetramethyl-5-nitroindole

2,3,3,7-tetramethyl-5-nitroindole (PubChem CID 20553403) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2,3,3,7-tetramethyl-5-nitroindole.

Molecular Properties

Compound Name2,3,3,7-tetramethyl-5-nitroindole
PubChem CID20553403
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2,3,3,7-tetramethyl-5-nitroindole
SMILESCC1=Nc2c(C)cc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C12H14N2O2/c1-7-5-9(14(15)16)6-10-11(7)13-8(2)12(10,3)4/h5-6H,1-4H3
InChIKeyPDRLCXSJWGIGBP-UHFFFAOYSA-N
XLogP3.29
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 2,3,3,7-tetramethyl-5-nitroindole?
The IUPAC name of 2,3,3,7-tetramethyl-5-nitroindole (CID 20553403) is 2,3,3,7-tetramethyl-5-nitroindole.
What is the SMILES notation for 2,3,3,7-tetramethyl-5-nitroindole?
The canonical SMILES for 2,3,3,7-tetramethyl-5-nitroindole is CC1=Nc2c(C)cc([N+](=O)[O-])cc2C1(C)C.
What is the InChIKey of 2,3,3,7-tetramethyl-5-nitroindole?
The InChIKey is PDRLCXSJWGIGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-5-9(14(15)16)6-10-11(7)13-8(2)12(10,3)4/h5-6H,1-4H3.
What are the key properties of 2,3,3,7-tetramethyl-5-nitroindole?
2,3,3,7-tetramethyl-5-nitroindole has a molecular weight of 218.26 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,7-tetramethyl-5-nitroindole is sourced from PubChem (CID 20553403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).