methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol

C18H17N5O9 — CID 21232887

IUPACmethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
SMILESCCn1c(C)nc2cc(C(=O)OC)ccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2.C6H3N3O7/c1-4-14-8(2)13-10-7-9(12(15)16-3)5-6-11(10)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-7H,4H2,1-3H3;1-2,10H
InChIKeyOZIITKRJOUQBBF-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.27
Rot. Bonds5

About methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol

methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol (PubChem CID 21232887) has the molecular formula C18H17N5O9 and a molecular weight of 447.36 g/mol. Its IUPAC name is methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol.

Molecular Properties

Compound Namemethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
PubChem CID21232887
Molecular FormulaC18H17N5O9
Molecular Weight447.36 g/mol
Exact Mass447.10
IUPAC Namemethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
SMILESCCn1c(C)nc2cc(C(=O)OC)ccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2.C6H3N3O7/c1-4-14-8(2)13-10-7-9(12(15)16-3)5-6-11(10)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-7H,4H2,1-3H3;1-2,10H
InChIKeyOZIITKRJOUQBBF-UHFFFAOYSA-N
XLogP3.27
TPSA193.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 2588560
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
CID 82495640
N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2330054
methyl 3-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]sulfamoyl]benzoate
CID 31699528
2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
CID 87941694
1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
CID 5112193
cyclopropyl-(1-ethyl-2-methylbenzimidazol-5-yl)methanone
CID 82494804

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol?
The IUPAC name of methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol (CID 21232887) is methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol.
What is the SMILES notation for methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol?
The canonical SMILES for methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol is CCn1c(C)nc2cc(C(=O)OC)ccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol?
The InChIKey is OZIITKRJOUQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C6H3N3O7/c1-4-14-8(2)13-10-7-9(12(15)16-3)5-6-11(10)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-7H,4H2,1-3H3;1-2,10H.
What are the key properties of methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol?
methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol has a molecular weight of 447.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol is sourced from PubChem (CID 21232887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).