1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene

C18H20N2O3 — CID 160531673

IUPAC1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene
SMILESC=C.C=C.O=c1[nH]c2ccccc2[nH]1.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6N2O.C7H6O2.2C2H4/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2/h1-4H,(H2,8,9,10);1-4H,5H2;2*1-2H2
InChIKeyQVPXHHRDLPLTLP-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.88
Rot. Bonds

About 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene

1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene (PubChem CID 160531673) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene
PubChem CID160531673
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene
SMILESC=C.C=C.O=c1[nH]c2ccccc2[nH]1.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6N2O.C7H6O2.2C2H4/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2/h1-4H,(H2,8,9,10);1-4H,5H2;2*1-2H2
InChIKeyQVPXHHRDLPLTLP-UHFFFAOYSA-N
XLogP3.88
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxole;ethene
CID 142820644
1,3-benzodioxole;ethane;ethene
CID 143197375
1,3-dihydrobenzimidazol-2-one;zinc
CID 174871541
1,3-benzodioxole;hydrobromide
CID 172797493
benzene;1,3-benzodioxole
CID 158998325
bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate
CID 70434049
1,3-benzodioxole;1,1'-biphenyl
CID 161120601
2-(1,3-benzodioxol-5-yl)-1H-quinolin-4-one
CID 10901503
2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
CID 102178330
5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 50974094
1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)
CID 159536637
5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione
CID 10541575

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene?
The IUPAC name of 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene (CID 160531673) is 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene.
What is the SMILES notation for 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene?
The canonical SMILES for 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene is C=C.C=C.O=c1[nH]c2ccccc2[nH]1.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene?
The InChIKey is QVPXHHRDLPLTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O.C7H6O2.2C2H4/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2/h1-4H,(H2,8,9,10);1-4H,5H2;2*1-2H2.
What are the key properties of 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene?
1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene has a molecular weight of 312.37 g/mol, XLogP of 3.88, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene is sourced from PubChem (CID 160531673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).