2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one

C9H11Cl4N3O — CID 596441

IUPAC2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN(CCCl)CCCl
InChIInChI=1S/C9H11Cl4N3O/c10-1-3-15(4-2-11)6-16-9(17)8(13)7(12)5-14-16/h5H,1-4,6H2
InChIKeyMOSKPAIDTNMYHX-UHFFFAOYSA-N
MW319.02 g/mol
LogP2.29
Rot. Bonds6

About 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one

2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one (PubChem CID 596441) has the molecular formula C9H11Cl4N3O and a molecular weight of 319.02 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one
PubChem CID596441
Molecular FormulaC9H11Cl4N3O
Molecular Weight319.02 g/mol
Exact Mass316.97
IUPAC Name2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN(CCCl)CCCl
InChIInChI=1S/C9H11Cl4N3O/c10-1-3-15(4-2-11)6-16-9(17)8(13)7(12)5-14-16/h5H,1-4,6H2
InChIKeyMOSKPAIDTNMYHX-UHFFFAOYSA-N
XLogP2.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.02
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one (CID 596441) is 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CN(CCCl)CCCl.
What is the InChIKey of 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one?
The InChIKey is MOSKPAIDTNMYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl4N3O/c10-1-3-15(4-2-11)6-16-9(17)8(13)7(12)5-14-16/h5H,1-4,6H2.
What are the key properties of 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one?
2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one has a molecular weight of 319.02 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)aminomethyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 596441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).