tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate

C18H16ClN3O4 — CID 90031467

IUPACtert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2ccccc21
InChIInChI=1S/C18H16ClN3O4/c1-18(2,3)26-17(23)21-15-7-5-4-6-14(15)20-16(21)12-10-11(22(24)25)8-9-13(12)19/h4-10H,1-3H3
InChIKeyQPDROFRIZCVLMQ-UHFFFAOYSA-N
MW373.80 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate

tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate (PubChem CID 90031467) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate
PubChem CID90031467
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Nametert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2ccccc21
InChIInChI=1S/C18H16ClN3O4/c1-18(2,3)26-17(23)21-15-7-5-4-6-14(15)20-16(21)12-10-11(22(24)25)8-9-13(12)19/h4-10H,1-3H3
InChIKeyQPDROFRIZCVLMQ-UHFFFAOYSA-N
XLogP5.05
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.80
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate (CID 90031467) is tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2ccccc21.
What is the InChIKey of tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate?
The InChIKey is QPDROFRIZCVLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-18(2,3)26-17(23)21-15-7-5-4-6-14(15)20-16(21)12-10-11(22(24)25)8-9-13(12)19/h4-10H,1-3H3.
What are the key properties of tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate?
tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate has a molecular weight of 373.80 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 90031467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).