2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid

C10H9N5O2 — CID 118279822

IUPAC2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C10H9N5O2/c11-14-12-5-9-13-7-3-1-2-4-8(7)15(9)6-10(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyBPXBDBVGROYVNG-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.93
Rot. Bonds4

About 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid

2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid (PubChem CID 118279822) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid
PubChem CID118279822
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C10H9N5O2/c11-14-12-5-9-13-7-3-1-2-4-8(7)15(9)6-10(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyBPXBDBVGROYVNG-UHFFFAOYSA-N
XLogP1.93
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
[2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone
CID 71349141
2-(2-hydrazinylbenzimidazol-1-yl)acetic acid
CID 2773162
2-(2-anilinobenzimidazol-1-yl)acetic acid
CID 15944452
2-[2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-1-yl]acetic acid
CID 43248585
3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid
CID 22464938
2-[2-(2-methylphenyl)benzimidazol-1-yl]acetic acid
CID 43349122
2-[2-[tert-butyl(methyl)amino]benzimidazol-1-yl]acetic acid
CID 115144077
2-[2-(5-methylthiophen-2-yl)benzimidazol-1-yl]acetic acid
CID 43168780
2-[2-(furan-3-yl)benzimidazol-1-yl]acetic acid
CID 43349125
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid (CID 118279822) is 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid is [N-]=[N+]=NCc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid?
The InChIKey is BPXBDBVGROYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c11-14-12-5-9-13-7-3-1-2-4-8(7)15(9)6-10(16)17/h1-4H,5-6H2,(H,16,17).
What are the key properties of 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid?
2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 231.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 118279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).