ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate

C13H13N3O5 — CID 168521958

IUPACethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(cc1NC(=O)CC#N)OCO2
InChIInChI=1S/C13H13N3O5/c1-2-19-13(18)16-9-6-11-10(20-7-21-11)5-8(9)15-12(17)3-4-14/h5-6H,2-3,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyWZEICZRDYCJCFW-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.84
Rot. Bonds4

About ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate

ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate (PubChem CID 168521958) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate
PubChem CID168521958
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(cc1NC(=O)CC#N)OCO2
InChIInChI=1S/C13H13N3O5/c1-2-19-13(18)16-9-6-11-10(20-7-21-11)5-8(9)15-12(17)3-4-14/h5-6H,2-3,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyWZEICZRDYCJCFW-UHFFFAOYSA-N
XLogP1.84
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate
CID 168513665
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
2-hydroxyethyl N-(6-chloro-1,3-benzodioxol-5-yl)carbamate
CID 79346610
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332
2-cyano-N-[5-methoxy-2-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 168520794

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate?
The IUPAC name of ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate (CID 168521958) is ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate?
The canonical SMILES for ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate is CCOC(=O)Nc1cc2c(cc1NC(=O)CC#N)OCO2.
What is the InChIKey of ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate?
The InChIKey is WZEICZRDYCJCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-19-13(18)16-9-6-11-10(20-7-21-11)5-8(9)15-12(17)3-4-14/h5-6H,2-3,7H2,1H3,(H,15,17)(H,16,18).
What are the key properties of ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate?
ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate has a molecular weight of 291.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate is sourced from PubChem (CID 168521958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).