4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one

C10H11Cl2N3O — CID 114441937

IUPAC4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(=C)Cl)c(Cl)c1=O
InChIInChI=1S/C10H11Cl2N3O/c1-3-4-15-10(16)9(12)8(6-14-15)13-5-7(2)11/h3,6,13H,1-2,4-5H2
InChIKeyKOMFTFBXQVLKMB-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.25
Rot. Bonds5

About 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one

4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114441937) has the molecular formula C10H11Cl2N3O and a molecular weight of 260.12 g/mol. Its IUPAC name is 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114441937
Molecular FormulaC10H11Cl2N3O
Molecular Weight260.12 g/mol
Exact Mass259.03
IUPAC Name4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(=C)Cl)c(Cl)c1=O
InChIInChI=1S/C10H11Cl2N3O/c1-3-4-15-10(16)9(12)8(6-14-15)13-5-7(2)11/h3,6,13H,1-2,4-5H2
InChIKeyKOMFTFBXQVLKMB-UHFFFAOYSA-N
XLogP2.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one (CID 114441937) is 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(=C)Cl)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is KOMFTFBXQVLKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O/c1-3-4-15-10(16)9(12)8(6-14-15)13-5-7(2)11/h3,6,13H,1-2,4-5H2.
What are the key properties of 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 260.12 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114441937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).