2-methyl-6-nitro-1H-benzimidazol-3-ium

C8H8N3O2+ — CID 5142307

IUPAC2-methyl-6-nitro-1H-benzimidazol-3-ium
SMILESCc1[nH]c2cc([N+](=O)[O-])ccc2[nH+]1
InChIInChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)/p+1
InChIKeyRKRXTVLCZDPERO-UHFFFAOYSA-O
MW178.17 g/mol
LogP1.20
Rot. Bonds1

About 2-methyl-6-nitro-1H-benzimidazol-3-ium

2-methyl-6-nitro-1H-benzimidazol-3-ium (PubChem CID 5142307) has the molecular formula C8H8N3O2+ and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-methyl-6-nitro-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-methyl-6-nitro-1H-benzimidazol-3-ium
PubChem CID5142307
Molecular FormulaC8H8N3O2+
Molecular Weight178.17 g/mol
Exact Mass178.06
IUPAC Name2-methyl-6-nitro-1H-benzimidazol-3-ium
SMILESCc1[nH]c2cc([N+](=O)[O-])ccc2[nH+]1
InChIInChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)/p+1
InChIKeyRKRXTVLCZDPERO-UHFFFAOYSA-O
XLogP1.20
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-methyl-7-nitro-1H-quinolin-4-one
CID 10703350
3-methyl-6-nitro-9H-carbazole
CID 58160212
2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole
CID 4119109
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
6-nitro-1H-indol-2-ol
CID 131587849
2-methyl-6-nitro-10H-acridin-9-one
CID 154179171
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102
3-bromo-6-nitro-1H-indole
CID 14707934
7-nitro-1H-quinazoline-2,4-dione
CID 3398113

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-1H-benzimidazol-3-ium?
The IUPAC name of 2-methyl-6-nitro-1H-benzimidazol-3-ium (CID 5142307) is 2-methyl-6-nitro-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-methyl-6-nitro-1H-benzimidazol-3-ium?
The canonical SMILES for 2-methyl-6-nitro-1H-benzimidazol-3-ium is Cc1[nH]c2cc([N+](=O)[O-])ccc2[nH+]1.
What is the InChIKey of 2-methyl-6-nitro-1H-benzimidazol-3-ium?
The InChIKey is RKRXTVLCZDPERO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)/p+1.
What are the key properties of 2-methyl-6-nitro-1H-benzimidazol-3-ium?
2-methyl-6-nitro-1H-benzimidazol-3-ium has a molecular weight of 178.17 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-1H-benzimidazol-3-ium is sourced from PubChem (CID 5142307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).