2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid

C9H12ClN3O3 — CID 162727131

IUPAC2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid
SMILESCN(C)Cc1c(Cl)cnn(CC(=O)O)c1=O
InChIInChI=1S/C9H12ClN3O3/c1-12(2)4-6-7(10)3-11-13(9(6)16)5-8(14)15/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyJIXORROMFSJLMR-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.04
Rot. Bonds4

About 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid

2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid (PubChem CID 162727131) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid
PubChem CID162727131
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid
SMILESCN(C)Cc1c(Cl)cnn(CC(=O)O)c1=O
InChIInChI=1S/C9H12ClN3O3/c1-12(2)4-6-7(10)3-11-13(9(6)16)5-8(14)15/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyJIXORROMFSJLMR-UHFFFAOYSA-N
XLogP0.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Fluoro-5-methyl-6-oxopyridazin-1-yl)acetic acid
CID 162727134
2-[4-Chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid
CID 162727688
Ethyl 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
CID 162727198
2-(4-Chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid
CID 162727220
2-(4-Chloro-5-methyl-6-oxopyridazin-1-yl)acetic acid
CID 162727522
2-(4-Chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 162727654
Ethyl 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetate
CID 162727969
2-[5-[[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]acetic acid
CID 162728052
2-[4-Chloro-5-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]acetic acid
CID 162728072
2-[4-Chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid
CID 162728143
2-[5-[[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoic acid
CID 162728163

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid (CID 162727131) is 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid is CN(C)Cc1c(Cl)cnn(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is JIXORROMFSJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-12(2)4-6-7(10)3-11-13(9(6)16)5-8(14)15/h3H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid?
2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 245.67 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 162727131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).