methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate

C10H9BrN2O4 — CID 3379046

IUPACmethyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrN2O4/c1-15-10(14)13-12-4-6-2-8-9(3-7(6)11)17-5-16-8/h2-4H,5H2,1H3,(H,13,14)
InChIKeyFSGYZQILAWIJTC-UHFFFAOYSA-N
MW301.10 g/mol
LogP1.87
Rot. Bonds2

About methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate

methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate (PubChem CID 3379046) has the molecular formula C10H9BrN2O4 and a molecular weight of 301.10 g/mol. Its IUPAC name is methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate
PubChem CID3379046
Molecular FormulaC10H9BrN2O4
Molecular Weight301.10 g/mol
Exact Mass299.97
IUPAC Namemethyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrN2O4/c1-15-10(14)13-12-4-6-2-8-9(3-7(6)11)17-5-16-8/h2-4H,5H2,1H3,(H,13,14)
InChIKeyFSGYZQILAWIJTC-UHFFFAOYSA-N
XLogP1.87
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate (CID 3379046) is methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate is COC(=O)NN=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
The InChIKey is FSGYZQILAWIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O4/c1-15-10(14)13-12-4-6-2-8-9(3-7(6)11)17-5-16-8/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate has a molecular weight of 301.10 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate is sourced from PubChem (CID 3379046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).