5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline

C15H12BrN3O2 — CID 60915608

IUPAC5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
SMILESNc1cc(Br)ccc1-c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C15H12BrN3O2/c16-8-1-2-9(10(17)5-8)15-18-11-6-13-14(7-12(11)19-15)21-4-3-20-13/h1-2,5-7H,3-4,17H2,(H,18,19)
InChIKeySKMDWMVOLDVGNS-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.35
Rot. Bonds1

About 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline

5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline (PubChem CID 60915608) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
PubChem CID60915608
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
SMILESNc1cc(Br)ccc1-c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C15H12BrN3O2/c16-8-1-2-9(10(17)5-8)15-18-11-6-13-14(7-12(11)19-15)21-4-3-20-13/h1-2,5-7H,3-4,17H2,(H,18,19)
InChIKeySKMDWMVOLDVGNS-UHFFFAOYSA-N
XLogP3.35
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
The IUPAC name of 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline (CID 60915608) is 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline.
What is the SMILES notation for 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
The canonical SMILES for 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline is Nc1cc(Br)ccc1-c1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
The InChIKey is SKMDWMVOLDVGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-8-1-2-9(10(17)5-8)15-18-11-6-13-14(7-12(11)19-15)21-4-3-20-13/h1-2,5-7H,3-4,17H2,(H,18,19).
What are the key properties of 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline has a molecular weight of 346.18 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline is sourced from PubChem (CID 60915608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).