5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one

C7H8ClN5O — CID 177361727

IUPAC5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one
SMILESCC(N=[N+]=[N-])c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C7H8ClN5O/c1-4(11-12-9)5-3-10-13(2)7(14)6(5)8/h3-4H,1-2H3
InChIKeyUHCQDKZFQZMOKC-UHFFFAOYSA-N
MW213.63 g/mol
LogP1.80
Rot. Bonds2

About 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one

5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one (PubChem CID 177361727) has the molecular formula C7H8ClN5O and a molecular weight of 213.63 g/mol. Its IUPAC name is 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one
PubChem CID177361727
Molecular FormulaC7H8ClN5O
Molecular Weight213.63 g/mol
Exact Mass213.04
IUPAC Name5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one
SMILESCC(N=[N+]=[N-])c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C7H8ClN5O/c1-4(11-12-9)5-3-10-13(2)7(14)6(5)8/h3-4H,1-2H3
InChIKeyUHCQDKZFQZMOKC-UHFFFAOYSA-N
XLogP1.80
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.63
LogP ≤ 51.80
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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Related Compounds

4-Chloro-2-methyl-5-propan-2-ylpyridazin-3-one
CID 20712566
4-Chloro-5-ethyl-2-methylpyridazin-3-one
CID 60031398
5-Acetyl-4-chloro-2-methylpyridazin-3-one
CID 170348164
5-(1-Aminoethyl)-4-chloro-2-methylpyridazin-3-one
CID 177361909

Frequently Asked Questions

What is the IUPAC name of 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one (CID 177361727) is 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one is CC(N=[N+]=[N-])c1cnn(C)c(=O)c1Cl.
What is the InChIKey of 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one?
The InChIKey is UHCQDKZFQZMOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O/c1-4(11-12-9)5-3-10-13(2)7(14)6(5)8/h3-4H,1-2H3.
What are the key properties of 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one?
5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one has a molecular weight of 213.63 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azidoethyl)-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 177361727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).