(2-aminobenzimidazol-1-yl) 4-aminobenzoate

C14H12N4O2 — CID 70251996

IUPAC(2-aminobenzimidazol-1-yl) 4-aminobenzoate
SMILESNc1ccc(C(=O)On2c(N)nc3ccccc32)cc1
InChIInChI=1S/C14H12N4O2/c15-10-7-5-9(6-8-10)13(19)20-18-12-4-2-1-3-11(12)17-14(18)16/h1-8H,15H2,(H2,16,17)
InChIKeyJJKBZUFAYYHRIX-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.47
Rot. Bonds2

About (2-aminobenzimidazol-1-yl) 4-aminobenzoate

(2-aminobenzimidazol-1-yl) 4-aminobenzoate (PubChem CID 70251996) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (2-aminobenzimidazol-1-yl) 4-aminobenzoate.

Molecular Properties

Compound Name(2-aminobenzimidazol-1-yl) 4-aminobenzoate
PubChem CID70251996
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name(2-aminobenzimidazol-1-yl) 4-aminobenzoate
SMILESNc1ccc(C(=O)On2c(N)nc3ccccc32)cc1
InChIInChI=1S/C14H12N4O2/c15-10-7-5-9(6-8-10)13(19)20-18-12-4-2-1-3-11(12)17-14(18)16/h1-8H,15H2,(H2,16,17)
InChIKeyJJKBZUFAYYHRIX-UHFFFAOYSA-N
XLogP1.47
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminobenzimidazol-1-yl) 4-aminobenzoate?
The IUPAC name of (2-aminobenzimidazol-1-yl) 4-aminobenzoate (CID 70251996) is (2-aminobenzimidazol-1-yl) 4-aminobenzoate.
What is the SMILES notation for (2-aminobenzimidazol-1-yl) 4-aminobenzoate?
The canonical SMILES for (2-aminobenzimidazol-1-yl) 4-aminobenzoate is Nc1ccc(C(=O)On2c(N)nc3ccccc32)cc1.
What is the InChIKey of (2-aminobenzimidazol-1-yl) 4-aminobenzoate?
The InChIKey is JJKBZUFAYYHRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-10-7-5-9(6-8-10)13(19)20-18-12-4-2-1-3-11(12)17-14(18)16/h1-8H,15H2,(H2,16,17).
What are the key properties of (2-aminobenzimidazol-1-yl) 4-aminobenzoate?
(2-aminobenzimidazol-1-yl) 4-aminobenzoate has a molecular weight of 268.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminobenzimidazol-1-yl) 4-aminobenzoate is sourced from PubChem (CID 70251996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).