2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen

C17H14N2O4 — CID 143969673

IUPAC2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
SMILES[H][H].c1cc2c(cc1-c1cnc(-c3ccc4c(c3)OCO4)[nH]1)OCO2
InChIInChI=1S/C17H12N2O4.H2/c1-3-13-15(22-8-20-13)5-10(1)12-7-18-17(19-12)11-2-4-14-16(6-11)23-9-21-14;/h1-7H,8-9H2,(H,18,19);1H
InChIKeyNRTDBXKDJHCTNP-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.45
Rot. Bonds2

About 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen

2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen (PubChem CID 143969673) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen.

Molecular Properties

Compound Name2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
PubChem CID143969673
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
SMILES[H][H].c1cc2c(cc1-c1cnc(-c3ccc4c(c3)OCO4)[nH]1)OCO2
InChIInChI=1S/C17H12N2O4.H2/c1-3-13-15(22-8-20-13)5-10(1)12-7-18-17(19-12)11-2-4-14-16(6-11)23-9-21-14;/h1-7H,8-9H2,(H,18,19);1H
InChIKeyNRTDBXKDJHCTNP-UHFFFAOYSA-N
XLogP3.45
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 43651339
N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60854851
3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880138
5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen
CID 143271210
methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
CID 70628448
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]hydrazine
CID 116884079
2-(1,3-benzodioxol-5-yl)-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795462
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
5-(1,3-benzodioxol-5-yl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole
CID 61214973
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide
CID 95339295

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen?
The IUPAC name of 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen (CID 143969673) is 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen.
What is the SMILES notation for 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen?
The canonical SMILES for 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen is [H][H].c1cc2c(cc1-c1cnc(-c3ccc4c(c3)OCO4)[nH]1)OCO2.
What is the InChIKey of 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen?
The InChIKey is NRTDBXKDJHCTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4.H2/c1-3-13-15(22-8-20-13)5-10(1)12-7-18-17(19-12)11-2-4-14-16(6-11)23-9-21-14;/h1-7H,8-9H2,(H,18,19);1H.
What are the key properties of 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen?
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen has a molecular weight of 310.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen is sourced from PubChem (CID 143969673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).