5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole

C11H14N2O3 — CID 139234362

IUPAC5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole
SMILESCOc1cc2c(c([N+](=O)[O-])c1)NC(C)C2C
InChIInChI=1S/C11H14N2O3/c1-6-7(2)12-11-9(6)4-8(16-3)5-10(11)13(14)15/h4-7,12H,1-3H3
InChIKeyPZXSSDRHXPUMEY-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.52
Rot. Bonds2

About 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole

5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole (PubChem CID 139234362) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole
PubChem CID139234362
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole
SMILESCOc1cc2c(c([N+](=O)[O-])c1)NC(C)C2C
InChIInChI=1S/C11H14N2O3/c1-6-7(2)12-11-9(6)4-8(16-3)5-10(11)13(14)15/h4-7,12H,1-3H3
InChIKeyPZXSSDRHXPUMEY-UHFFFAOYSA-N
XLogP2.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole?
The IUPAC name of 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole (CID 139234362) is 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole?
The canonical SMILES for 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole is COc1cc2c(c([N+](=O)[O-])c1)NC(C)C2C.
What is the InChIKey of 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole?
The InChIKey is PZXSSDRHXPUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6-7(2)12-11-9(6)4-8(16-3)5-10(11)13(14)15/h4-7,12H,1-3H3.
What are the key properties of 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole?
5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole has a molecular weight of 222.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole is sourced from PubChem (CID 139234362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).