methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate

C15H11Cl2N3O2 — CID 24970675

IUPACmethyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C15H11Cl2N3O2/c1-22-14(21)8-2-5-12-13(6-8)20-15(19-12)18-9-3-4-10(16)11(17)7-9/h2-7H,1H3,(H2,18,19,20)
InChIKeyOBDRFRCYCRDMQC-UHFFFAOYSA-N
MW336.18 g/mol
LogP4.40
Rot. Bonds3

About methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate

methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate (PubChem CID 24970675) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate
PubChem CID24970675
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Namemethyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C15H11Cl2N3O2/c1-22-14(21)8-2-5-12-13(6-8)20-15(19-12)18-9-3-4-10(16)11(17)7-9/h2-7H,1H3,(H2,18,19,20)
InChIKeyOBDRFRCYCRDMQC-UHFFFAOYSA-N
XLogP4.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate (CID 24970675) is methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c2c1.
What is the InChIKey of methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate?
The InChIKey is OBDRFRCYCRDMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c1-22-14(21)8-2-5-12-13(6-8)20-15(19-12)18-9-3-4-10(16)11(17)7-9/h2-7H,1H3,(H2,18,19,20).
What are the key properties of methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate?
methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate has a molecular weight of 336.18 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichloroanilino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 24970675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).