7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one

C11H12N2O4 — CID 81223570

IUPAC7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one
SMILESCOc1ccc([N+](=O)[O-])c2c1NC(=O)C2(C)C
InChIInChI=1S/C11H12N2O4/c1-11(2)8-6(13(15)16)4-5-7(17-3)9(8)12-10(11)14/h4-5H,1-3H3,(H,12,14)
InChIKeyJYYTXGRLIHQCTJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.83
Rot. Bonds2

About 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one

7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one (PubChem CID 81223570) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one.

Molecular Properties

Compound Name7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one
PubChem CID81223570
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one
SMILESCOc1ccc([N+](=O)[O-])c2c1NC(=O)C2(C)C
InChIInChI=1S/C11H12N2O4/c1-11(2)8-6(13(15)16)4-5-7(17-3)9(8)12-10(11)14/h4-5H,1-3H3,(H,12,14)
InChIKeyJYYTXGRLIHQCTJ-UHFFFAOYSA-N
XLogP1.83
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one?
The IUPAC name of 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one (CID 81223570) is 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one.
What is the SMILES notation for 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one?
The canonical SMILES for 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one is COc1ccc([N+](=O)[O-])c2c1NC(=O)C2(C)C.
What is the InChIKey of 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one?
The InChIKey is JYYTXGRLIHQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-11(2)8-6(13(15)16)4-5-7(17-3)9(8)12-10(11)14/h4-5H,1-3H3,(H,12,14).
What are the key properties of 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one?
7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one has a molecular weight of 236.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one is sourced from PubChem (CID 81223570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).