2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine

C15H13N4O+ — CID 4048122

IUPAC2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine
SMILESCc1[nH]c2cc(-c3nc4cc(N)ccc4o3)ccc2[nH+]1
InChIInChI=1S/C15H12N4O/c1-8-17-11-4-2-9(6-12(11)18-8)15-19-13-7-10(16)3-5-14(13)20-15/h2-7H,16H2,1H3,(H,17,18)/p+1
InChIKeyUSMSCRUBPSZWRK-UHFFFAOYSA-O
MW265.30 g/mol
LogP2.68
Rot. Bonds1

About 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine

2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine (PubChem CID 4048122) has the molecular formula C15H13N4O+ and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine
PubChem CID4048122
Molecular FormulaC15H13N4O+
Molecular Weight265.30 g/mol
Exact Mass265.11
IUPAC Name2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine
SMILESCc1[nH]c2cc(-c3nc4cc(N)ccc4o3)ccc2[nH+]1
InChIInChI=1S/C15H12N4O/c1-8-17-11-4-2-9(6-12(11)18-8)15-19-13-7-10(16)3-5-14(13)20-15/h2-7H,16H2,1H3,(H,17,18)/p+1
InChIKeyUSMSCRUBPSZWRK-UHFFFAOYSA-O
XLogP2.68
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine
CID 167690149
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
CID 150669523
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine
CID 67332589

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine (CID 4048122) is 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine is Cc1[nH]c2cc(-c3nc4cc(N)ccc4o3)ccc2[nH+]1.
What is the InChIKey of 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine?
The InChIKey is USMSCRUBPSZWRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N4O/c1-8-17-11-4-2-9(6-12(11)18-8)15-19-13-7-10(16)3-5-14(13)20-15/h2-7H,16H2,1H3,(H,17,18)/p+1.
What are the key properties of 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine?
2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine has a molecular weight of 265.30 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3H-benzimidazol-1-ium-5-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 4048122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).