2-[(6-oxopyridazin-1-yl)methyl]butanoic acid

C9H12N2O3 — CID 70592486

IUPAC2-[(6-oxopyridazin-1-yl)methyl]butanoic acid
SMILESCCC(Cn1ncccc1=O)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-7(9(13)14)6-11-8(12)4-3-5-10-11/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeyZTLZQDMMQOHOFS-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.35
Rot. Bonds4

About 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid

2-[(6-oxopyridazin-1-yl)methyl]butanoic acid (PubChem CID 70592486) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-oxopyridazin-1-yl)methyl]butanoic acid
PubChem CID70592486
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-[(6-oxopyridazin-1-yl)methyl]butanoic acid
SMILESCCC(Cn1ncccc1=O)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-7(9(13)14)6-11-8(12)4-3-5-10-11/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeyZTLZQDMMQOHOFS-UHFFFAOYSA-N
XLogP0.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Oxo-2,3-dihydropyridazine-2-propanoic acid
CID 62850301
3,3,3-Trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773375
3-(6-Oxopyridazin-1-yl)pentanoic acid
CID 57213770
2-Methyl-3-(6-oxopyridazin-1-yl)propanoic acid
CID 62848719
4-(6-oxopyridazin-1(6H)-yl)butanoic acid
CID 62851008
2-[(6-Oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 64116288
2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanoic acid
CID 65248080
2-(3-Hydroxy-3-methylbutyl)pyridazin-3-one
CID 79361386
2,2-Dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid
CID 79630256
3-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 84103792
2-Methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
CID 106548384
3-(4-Methyl-6-oxopyridazin-1-yl)butanoic acid
CID 106548393

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid?
The IUPAC name of 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid (CID 70592486) is 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid is CCC(Cn1ncccc1=O)C(=O)O.
What is the InChIKey of 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid?
The InChIKey is ZTLZQDMMQOHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-7(9(13)14)6-11-8(12)4-3-5-10-11/h3-5,7H,2,6H2,1H3,(H,13,14).
What are the key properties of 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid?
2-[(6-oxopyridazin-1-yl)methyl]butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxopyridazin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 70592486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).