1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole

C14H11N5O4 — CID 90810883

IUPAC1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole
SMILESO=[N+]([O-])c1nccn1Cc1cn(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H11N5O4/c20-19(21)14-15-3-4-17(14)6-10-7-18(8-16-10)11-1-2-12-13(5-11)23-9-22-12/h1-5,7-8H,6,9H2
InChIKeyMWTOUINCOBRHBW-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.75
Rot. Bonds4

About 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole

1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole (PubChem CID 90810883) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole
PubChem CID90810883
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole
SMILESO=[N+]([O-])c1nccn1Cc1cn(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H11N5O4/c20-19(21)14-15-3-4-17(14)6-10-7-18(8-16-10)11-1-2-12-13(5-11)23-9-22-12/h1-5,7-8H,6,9H2
InChIKeyMWTOUINCOBRHBW-UHFFFAOYSA-N
XLogP1.75
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methoxymethyl]pyridine
CID 118342261
1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 58090788
1-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]cyclopropan-1-amine
CID 130469853
4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole
CID 141054735
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
1-[3-(difluoromethyl)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]imidazole;hydrochloride
CID 141054724
2-[5-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]benzimidazol-1-yl]ethanol
CID 70708364
1-(1,3-benzodioxol-5-yl)-2-methylsulfonylimidazole
CID 82133808
1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole
CID 10012938
2-ethyl-1-[[1-[4-methyl-3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]imidazole;hydrochloride
CID 141054639
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide
CID 53135970
4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde
CID 172640003

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole (CID 90810883) is 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole is O=[N+]([O-])c1nccn1Cc1cn(-c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole?
The InChIKey is MWTOUINCOBRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c20-19(21)14-15-3-4-17(14)6-10-7-18(8-16-10)11-1-2-12-13(5-11)23-9-22-12/h1-5,7-8H,6,9H2.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole?
1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole has a molecular weight of 313.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]methyl]-2-nitroimidazole is sourced from PubChem (CID 90810883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).