methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate

C12H12N2O4 — CID 5349704

IUPACmethyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate
SMILESCOC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O4/c1-16-12(15)14-13-6-2-3-9-4-5-10-11(7-9)18-8-17-10/h2-7H,8H2,1H3,(H,14,15)/b3-2+,13-6-
InChIKeyHDKJWBGZQNXYJJ-XZDBPOMRSA-N
MW248.24 g/mol
LogP1.77
Rot. Bonds3

About methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate

methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate (PubChem CID 5349704) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate
PubChem CID5349704
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate
SMILESCOC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O4/c1-16-12(15)14-13-6-2-3-9-4-5-10-11(7-9)18-8-17-10/h2-7H,8H2,1H3,(H,14,15)/b3-2+,13-6-
InChIKeyHDKJWBGZQNXYJJ-XZDBPOMRSA-N
XLogP1.77
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.77
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-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate?
The IUPAC name of methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate (CID 5349704) is methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate?
The canonical SMILES for methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate is COC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2.
What is the InChIKey of methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate?
The InChIKey is HDKJWBGZQNXYJJ-XZDBPOMRSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-16-12(15)14-13-6-2-3-9-4-5-10-11(7-9)18-8-17-10/h2-7H,8H2,1H3,(H,14,15)/b3-2+,13-6-.
What are the key properties of methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate?
methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate has a molecular weight of 248.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]carbamate is sourced from PubChem (CID 5349704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).