2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid

C7H9N5O2 — CID 21224507

IUPAC2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid
SMILESCc1ncn(CC(=O)O)c1CN=[N+]=[N-]
InChIInChI=1S/C7H9N5O2/c1-5-6(2-10-11-8)12(4-9-5)3-7(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyVKFHGEMKJHMJKE-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.09
Rot. Bonds4

About 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid

2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid (PubChem CID 21224507) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid
PubChem CID21224507
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Name2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid
SMILESCc1ncn(CC(=O)O)c1CN=[N+]=[N-]
InChIInChI=1S/C7H9N5O2/c1-5-6(2-10-11-8)12(4-9-5)3-7(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyVKFHGEMKJHMJKE-UHFFFAOYSA-N
XLogP1.09
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid (CID 21224507) is 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid is Cc1ncn(CC(=O)O)c1CN=[N+]=[N-].
What is the InChIKey of 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid?
The InChIKey is VKFHGEMKJHMJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c1-5-6(2-10-11-8)12(4-9-5)3-7(13)14/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid?
2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid has a molecular weight of 195.18 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azidomethyl)-4-methylimidazol-1-yl]acetic acid is sourced from PubChem (CID 21224507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).