3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one

C15H12N2O3 — CID 57250326

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O3/c18-15-16-11-3-1-2-4-12(11)17(15)8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,16,18)
InChIKeyLDMIZBBEDRZRMB-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.11
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one

3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 57250326) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
PubChem CID57250326
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O3/c18-15-16-11-3-1-2-4-12(11)17(15)8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,16,18)
InChIKeyLDMIZBBEDRZRMB-UHFFFAOYSA-N
XLogP2.11
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 62907167
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110400819
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 166452094
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 3241880
3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
CID 166828737
3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 166208775
3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 3250944
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569469

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one (CID 57250326) is 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is LDMIZBBEDRZRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15-16-11-3-1-2-4-12(11)17(15)8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,16,18).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one?
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 268.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 57250326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).