(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate

C17H7F6N5O8 — CID 22763898

IUPAC(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1c(C(F)(F)F)nc2cc(C(F)(F)F)cc([N+](=O)[O-])c21
InChIInChI=1S/C17H7F6N5O8/c18-16(19,20)8-3-10-13(12(4-8)28(34)35)25(14(24-10)17(21,22)23)15(29)36-6-7-1-2-9(26(30)31)5-11(7)27(32)33/h1-5H,6H2
InChIKeyDJJMZXYASLVSPL-UHFFFAOYSA-N
MW523.26 g/mol
LogP4.98
Rot. Bonds5

About (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate

(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate (PubChem CID 22763898) has the molecular formula C17H7F6N5O8 and a molecular weight of 523.26 g/mol. Its IUPAC name is (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Name(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
PubChem CID22763898
Molecular FormulaC17H7F6N5O8
Molecular Weight523.26 g/mol
Exact Mass523.02
IUPAC Name(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1c(C(F)(F)F)nc2cc(C(F)(F)F)cc([N+](=O)[O-])c21
InChIInChI=1S/C17H7F6N5O8/c18-16(19,20)8-3-10-13(12(4-8)28(34)35)25(14(24-10)17(21,22)23)15(29)36-6-7-1-2-9(26(30)31)5-11(7)27(32)33/h1-5H,6H2
InChIKeyDJJMZXYASLVSPL-UHFFFAOYSA-N
XLogP4.98
TPSA173.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The IUPAC name of (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate (CID 22763898) is (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The canonical SMILES for (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1c(C(F)(F)F)nc2cc(C(F)(F)F)cc([N+](=O)[O-])c21.
What is the InChIKey of (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
The InChIKey is DJJMZXYASLVSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F6N5O8/c18-16(19,20)8-3-10-13(12(4-8)28(34)35)25(14(24-10)17(21,22)23)15(29)36-6-7-1-2-9(26(30)31)5-11(7)27(32)33/h1-5H,6H2.
What are the key properties of (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate?
(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate has a molecular weight of 523.26 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 22763898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).