5-azido-4-chloro-2-methylpyridazin-3-one

C5H4ClN5O — CID 3627545

IUPAC5-azido-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N=[N+]=[N-])c(Cl)c1=O
InChIInChI=1S/C5H4ClN5O/c1-11-5(12)4(6)3(2-8-11)9-10-7/h2H,1H3
InChIKeyAODDXQUTVWOXMT-UHFFFAOYSA-N
MW185.57 g/mol
LogP1.38
Rot. Bonds1

About 5-azido-4-chloro-2-methylpyridazin-3-one

5-azido-4-chloro-2-methylpyridazin-3-one (PubChem CID 3627545) has the molecular formula C5H4ClN5O and a molecular weight of 185.57 g/mol. Its IUPAC name is 5-azido-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-azido-4-chloro-2-methylpyridazin-3-one
PubChem CID3627545
Molecular FormulaC5H4ClN5O
Molecular Weight185.57 g/mol
Exact Mass185.01
IUPAC Name5-azido-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N=[N+]=[N-])c(Cl)c1=O
InChIInChI=1S/C5H4ClN5O/c1-11-5(12)4(6)3(2-8-11)9-10-7/h2H,1H3
InChIKeyAODDXQUTVWOXMT-UHFFFAOYSA-N
XLogP1.38
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 51.38
H-Bond Donors ≤ 50
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 5-azido-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-azido-4-chloro-2-methylpyridazin-3-one (CID 3627545) is 5-azido-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-azido-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-azido-4-chloro-2-methylpyridazin-3-one is Cn1ncc(N=[N+]=[N-])c(Cl)c1=O.
What is the InChIKey of 5-azido-4-chloro-2-methylpyridazin-3-one?
The InChIKey is AODDXQUTVWOXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN5O/c1-11-5(12)4(6)3(2-8-11)9-10-7/h2H,1H3.
What are the key properties of 5-azido-4-chloro-2-methylpyridazin-3-one?
5-azido-4-chloro-2-methylpyridazin-3-one has a molecular weight of 185.57 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 3627545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).