2-azido-5-chloro-1H-imidazole-4-carboxylic acid

C4H2ClN5O2 — CID 86644920

IUPAC2-azido-5-chloro-1H-imidazole-4-carboxylic acid
SMILES[N-]=[N+]=Nc1nc(C(=O)O)c(Cl)[nH]1
InChIInChI=1S/C4H2ClN5O2/c5-2-1(3(11)12)7-4(8-2)9-10-6/h(H,7,8)(H,11,12)
InChIKeyITMLLGQLZSSSRQ-UHFFFAOYSA-N
MW187.55 g/mol
LogP1.70
Rot. Bonds2

About 2-azido-5-chloro-1H-imidazole-4-carboxylic acid

2-azido-5-chloro-1H-imidazole-4-carboxylic acid (PubChem CID 86644920) has the molecular formula C4H2ClN5O2 and a molecular weight of 187.55 g/mol. Its IUPAC name is 2-azido-5-chloro-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-azido-5-chloro-1H-imidazole-4-carboxylic acid
PubChem CID86644920
Molecular FormulaC4H2ClN5O2
Molecular Weight187.55 g/mol
Exact Mass186.99
IUPAC Name2-azido-5-chloro-1H-imidazole-4-carboxylic acid
SMILES[N-]=[N+]=Nc1nc(C(=O)O)c(Cl)[nH]1
InChIInChI=1S/C4H2ClN5O2/c5-2-1(3(11)12)7-4(8-2)9-10-6/h(H,7,8)(H,11,12)
InChIKeyITMLLGQLZSSSRQ-UHFFFAOYSA-N
XLogP1.70
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.55
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-azido-5-chloro-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-azido-5-chloro-1H-imidazole-4-carboxylic acid (CID 86644920) is 2-azido-5-chloro-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-azido-5-chloro-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-azido-5-chloro-1H-imidazole-4-carboxylic acid is [N-]=[N+]=Nc1nc(C(=O)O)c(Cl)[nH]1.
What is the InChIKey of 2-azido-5-chloro-1H-imidazole-4-carboxylic acid?
The InChIKey is ITMLLGQLZSSSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClN5O2/c5-2-1(3(11)12)7-4(8-2)9-10-6/h(H,7,8)(H,11,12).
What are the key properties of 2-azido-5-chloro-1H-imidazole-4-carboxylic acid?
2-azido-5-chloro-1H-imidazole-4-carboxylic acid has a molecular weight of 187.55 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-chloro-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 86644920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).