(4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate

C9H10ClN3O2 — CID 175332716

IUPAC(4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1nnc(Cl)c(CC)c1N
InChIInChI=1S/C9H10ClN3O2/c1-3-5-7(11)9(13-12-8(5)10)15-6(14)4-2/h4H,2-3H2,1H3,(H2,11,12)
InChIKeyIBIPIINWMYBLQR-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.37
Rot. Bonds3

About (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate

(4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate (PubChem CID 175332716) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate
PubChem CID175332716
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name(4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1nnc(Cl)c(CC)c1N
InChIInChI=1S/C9H10ClN3O2/c1-3-5-7(11)9(13-12-8(5)10)15-6(14)4-2/h4H,2-3H2,1H3,(H2,11,12)
InChIKeyIBIPIINWMYBLQR-UHFFFAOYSA-N
XLogP1.37
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate?
The IUPAC name of (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate (CID 175332716) is (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate.
What is the SMILES notation for (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate?
The canonical SMILES for (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate is C=CC(=O)Oc1nnc(Cl)c(CC)c1N.
What is the InChIKey of (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate?
The InChIKey is IBIPIINWMYBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-3-5-7(11)9(13-12-8(5)10)15-6(14)4-2/h4H,2-3H2,1H3,(H2,11,12).
What are the key properties of (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate?
(4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate has a molecular weight of 227.65 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-chloro-5-ethylpyridazin-3-yl) prop-2-enoate is sourced from PubChem (CID 175332716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).