2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione

C8H9ClN2O2 — CID 103065657

IUPAC2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione
SMILESC=C(CCl)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9ClN2O2/c1-6(4-9)5-11-8(13)3-2-7(12)10-11/h2-3H,1,4-5H2,(H,10,12)
InChIKeyBYPLRLRDQAQKEC-UHFFFAOYSA-N
MW200.62 g/mol
LogP0.33
Rot. Bonds3

About 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione

2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione (PubChem CID 103065657) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione
PubChem CID103065657
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione
SMILESC=C(CCl)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9ClN2O2/c1-6(4-9)5-11-8(13)3-2-7(12)10-11/h2-3H,1,4-5H2,(H,10,12)
InChIKeyBYPLRLRDQAQKEC-UHFFFAOYSA-N
XLogP0.33
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione (CID 103065657) is 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione is C=C(CCl)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione?
The InChIKey is BYPLRLRDQAQKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-6(4-9)5-11-8(13)3-2-7(12)10-11/h2-3H,1,4-5H2,(H,10,12).
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione?
2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione has a molecular weight of 200.62 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 103065657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).