2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C13H14ClN3O2 — CID 55168526

IUPAC2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2cc(N)ccc2Cl)[nH]c1=O
InChIInChI=1S/C13H14ClN3O2/c1-7-8(2)13(19)17(16-12(7)18)6-9-5-10(15)3-4-11(9)14/h3-5H,6,15H2,1-2H3,(H,16,18)
InChIKeyJKVVPFCEPQUCRU-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.44
Rot. Bonds2

About 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 55168526) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID55168526
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2cc(N)ccc2Cl)[nH]c1=O
InChIInChI=1S/C13H14ClN3O2/c1-7-8(2)13(19)17(16-12(7)18)6-9-5-10(15)3-4-11(9)14/h3-5H,6,15H2,1-2H3,(H,16,18)
InChIKeyJKVVPFCEPQUCRU-UHFFFAOYSA-N
XLogP1.44
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 55168526) is 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(Cc2cc(N)ccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is JKVVPFCEPQUCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-7-8(2)13(19)17(16-12(7)18)6-9-5-10(15)3-4-11(9)14/h3-5H,6,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 279.73 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 55168526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).