methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate

C11H5F6N3O4 — CID 22908766

IUPACmethyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCOC(=O)n1c(C(F)(F)F)nc2cc(C(F)(F)F)cc([N+](=O)[O-])c21
InChIInChI=1S/C11H5F6N3O4/c1-24-9(21)19-7-5(18-8(19)11(15,16)17)2-4(10(12,13)14)3-6(7)20(22)23/h2-3H,1H3
InChIKeyWMHAVXUJCMSTGN-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.60
Rot. Bonds1

About methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate

methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate (PubChem CID 22908766) has the molecular formula C11H5F6N3O4 and a molecular weight of 357.17 g/mol. Its IUPAC name is methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
PubChem CID22908766
Molecular FormulaC11H5F6N3O4
Molecular Weight357.17 g/mol
Exact Mass357.02
IUPAC Namemethyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCOC(=O)n1c(C(F)(F)F)nc2cc(C(F)(F)F)cc([N+](=O)[O-])c21
InChIInChI=1S/C11H5F6N3O4/c1-24-9(21)19-7-5(18-8(19)11(15,16)17)2-4(10(12,13)14)3-6(7)20(22)23/h2-3H,1H3
InChIKeyWMHAVXUJCMSTGN-UHFFFAOYSA-N
XLogP3.60
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22763898
methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
CID 52937322
but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22763905
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908755
7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
CID 175982196
2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
CID 22908770
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
CID 22908739
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388

Frequently Asked Questions

What is the IUPAC name of methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The IUPAC name of methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate (CID 22908766) is methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The canonical SMILES for methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate is COC(=O)n1c(C(F)(F)F)nc2cc(C(F)(F)F)cc([N+](=O)[O-])c21.
What is the InChIKey of methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The InChIKey is WMHAVXUJCMSTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3O4/c1-24-9(21)19-7-5(18-8(19)11(15,16)17)2-4(10(12,13)14)3-6(7)20(22)23/h2-3H,1H3.
What are the key properties of methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate has a molecular weight of 357.17 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 22908766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).