1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea

C12H9N5O3 — CID 146158017

IUPAC1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea
SMILESN#CC(N)=C(C#N)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H9N5O3/c13-4-8(15)9(5-14)17-12(18)16-7-1-2-10-11(3-7)20-6-19-10/h1-3H,6,15H2,(H2,16,17,18)
InChIKeyBMCGDVNOKYRKDV-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.75
Rot. Bonds2

About 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea

1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea (PubChem CID 146158017) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea
PubChem CID146158017
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea
SMILESN#CC(N)=C(C#N)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H9N5O3/c13-4-8(15)9(5-14)17-12(18)16-7-1-2-10-11(3-7)20-6-19-10/h1-3H,6,15H2,(H2,16,17,18)
InChIKeyBMCGDVNOKYRKDV-UHFFFAOYSA-N
XLogP0.75
TPSA133.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea (CID 146158017) is 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea is N#CC(N)=C(C#N)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea?
The InChIKey is BMCGDVNOKYRKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c13-4-8(15)9(5-14)17-12(18)16-7-1-2-10-11(3-7)20-6-19-10/h1-3H,6,15H2,(H2,16,17,18).
What are the key properties of 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea?
1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea has a molecular weight of 271.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 146158017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).