2-deuterio-7-nitro-1H-benzimidazole

C7H5N3O2 — CID 175694219

IUPAC2-deuterio-7-nitro-1H-benzimidazole
SMILES[2H]c1nc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)/i4D
InChIKeyNEJMFSBXFBFELK-QYKNYGDISA-N
MW164.14 g/mol
LogP1.47
Rot. Bonds1

About 2-deuterio-7-nitro-1H-benzimidazole

2-deuterio-7-nitro-1H-benzimidazole (PubChem CID 175694219) has the molecular formula C7H5N3O2 and a molecular weight of 164.14 g/mol. Its IUPAC name is 2-deuterio-7-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-deuterio-7-nitro-1H-benzimidazole
PubChem CID175694219
Molecular FormulaC7H5N3O2
Molecular Weight164.14 g/mol
Exact Mass164.04
IUPAC Name2-deuterio-7-nitro-1H-benzimidazole
SMILES[2H]c1nc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)/i4D
InChIKeyNEJMFSBXFBFELK-QYKNYGDISA-N
XLogP1.47
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,5,9-trinitrotriphenylene
CID 86227277
4,7-dinitro-1H-benzimidazole
CID 119091833
5-nitroquinolin-4-amine
CID 53439998
4-chloro-5-nitroquinoline
CID 12582845
1,1'-biphenyl;5-nitroquinoxaline
CID 174497247
2,3-dinitropyridine;hydrazine
CID 175406944
2-ethynyl-1,3-dinitrobenzene
CID 174667874
7-nitro-1H-indole;2-nitrophenol
CID 159038784
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656
CID 88627944
CID 88627944
1-methyl-7-nitrobenzimidazol-2-amine
CID 57386848
azanide;1,2-dinitrobenzene;platinum
CID 158959684

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-7-nitro-1H-benzimidazole?
The IUPAC name of 2-deuterio-7-nitro-1H-benzimidazole (CID 175694219) is 2-deuterio-7-nitro-1H-benzimidazole.
What is the SMILES notation for 2-deuterio-7-nitro-1H-benzimidazole?
The canonical SMILES for 2-deuterio-7-nitro-1H-benzimidazole is [2H]c1nc2cccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 2-deuterio-7-nitro-1H-benzimidazole?
The InChIKey is NEJMFSBXFBFELK-QYKNYGDISA-N. The full InChI is InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)/i4D.
What are the key properties of 2-deuterio-7-nitro-1H-benzimidazole?
2-deuterio-7-nitro-1H-benzimidazole has a molecular weight of 164.14 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-7-nitro-1H-benzimidazole is sourced from PubChem (CID 175694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).