2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole

C17H14N4O2 — CID 110538288

IUPAC2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole
SMILESCc1c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2n1C
InChIInChI=1S/C17H14N4O2/c1-10-16(12-5-3-4-6-15(12)20(10)2)17-18-13-8-7-11(21(22)23)9-14(13)19-17/h3-9H,1-2H3,(H,18,19)
InChIKeyKJWYZNILQJMQLY-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.94
Rot. Bonds2

About 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole

2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole (PubChem CID 110538288) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole
PubChem CID110538288
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole
SMILESCc1c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2n1C
InChIInChI=1S/C17H14N4O2/c1-10-16(12-5-3-4-6-15(12)20(10)2)17-18-13-8-7-11(21(22)23)9-14(13)19-17/h3-9H,1-2H3,(H,18,19)
InChIKeyKJWYZNILQJMQLY-UHFFFAOYSA-N
XLogP3.94
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one
CID 173277836
1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
CID 159281006
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
CID 162663373
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 166491815
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylquinolin-2-one
CID 135537301

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole (CID 110538288) is 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole is Cc1c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2n1C.
What is the InChIKey of 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole?
The InChIKey is KJWYZNILQJMQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-10-16(12-5-3-4-6-15(12)20(10)2)17-18-13-8-7-11(21(22)23)9-14(13)19-17/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole?
2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole has a molecular weight of 306.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 110538288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).