(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate

C12H12N2O5 — CID 10849179

IUPAC(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate
SMILESCOC1=CC(=O)c2c(c(COC(N)=O)cn2C)C1=O
InChIInChI=1S/C12H12N2O5/c1-14-4-6(5-19-12(13)17)9-10(14)7(15)3-8(18-2)11(9)16/h3-4H,5H2,1-2H3,(H2,13,17)
InChIKeyXOZZIQXTJJOXEU-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.53
Rot. Bonds3

About (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate

(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate (PubChem CID 10849179) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate.

Molecular Properties

Compound Name(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate
PubChem CID10849179
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate
SMILESCOC1=CC(=O)c2c(c(COC(N)=O)cn2C)C1=O
InChIInChI=1S/C12H12N2O5/c1-14-4-6(5-19-12(13)17)9-10(14)7(15)3-8(18-2)11(9)16/h3-4H,5H2,1-2H3,(H2,13,17)
InChIKeyXOZZIQXTJJOXEU-UHFFFAOYSA-N
XLogP0.53
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate?
The IUPAC name of (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate (CID 10849179) is (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate.
What is the SMILES notation for (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate?
The canonical SMILES for (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate is COC1=CC(=O)c2c(c(COC(N)=O)cn2C)C1=O.
What is the InChIKey of (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate?
The InChIKey is XOZZIQXTJJOXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-14-4-6(5-19-12(13)17)9-10(14)7(15)3-8(18-2)11(9)16/h3-4H,5H2,1-2H3,(H2,13,17).
What are the key properties of (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate?
(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate has a molecular weight of 264.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate is sourced from PubChem (CID 10849179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).