5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde

C12H11NO4 — CID 10036947

IUPAC5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde
SMILESCOC1=CC(=O)c2c(c(C=O)c(C)n2C)C1=O
InChIInChI=1S/C12H11NO4/c1-6-7(5-14)10-11(13(6)2)8(15)4-9(17-3)12(10)16/h4-5H,1-3H3
InChIKeyICLHAJWLRKVXHQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.06
Rot. Bonds2

About 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde

5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde (PubChem CID 10036947) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde
PubChem CID10036947
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde
SMILESCOC1=CC(=O)c2c(c(C=O)c(C)n2C)C1=O
InChIInChI=1S/C12H11NO4/c1-6-7(5-14)10-11(13(6)2)8(15)4-9(17-3)12(10)16/h4-5H,1-3H3
InChIKeyICLHAJWLRKVXHQ-UHFFFAOYSA-N
XLogP1.06
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde?
The IUPAC name of 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde (CID 10036947) is 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde is COC1=CC(=O)c2c(c(C=O)c(C)n2C)C1=O.
What is the InChIKey of 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde?
The InChIKey is ICLHAJWLRKVXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-6-7(5-14)10-11(13(6)2)8(15)4-9(17-3)12(10)16/h4-5H,1-3H3.
What are the key properties of 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde?
5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde has a molecular weight of 233.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2-dimethyl-4,7-dioxoindole-3-carbaldehyde is sourced from PubChem (CID 10036947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).