3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid

C12H18N3O4+ — CID 146615837

IUPAC3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCC(C)(CO)NC(=O)c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C12H17N3O4/c1-12(2,8-16)14-11(19)9-3-5-15(13-7-9)6-4-10(17)18/h3,5,7,16H,4,6,8H2,1-2H3,(H-,14,17,18,19)/p+1
InChIKeyGNSFMXRWPAVPLM-UHFFFAOYSA-O
MW268.29 g/mol
LogP-0.66
Rot. Bonds6

About 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid

3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 146615837) has the molecular formula C12H18N3O4+ and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID146615837
Molecular FormulaC12H18N3O4+
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCC(C)(CO)NC(=O)c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C12H17N3O4/c1-12(2,8-16)14-11(19)9-3-5-15(13-7-9)6-4-10(17)18/h3,5,7,16H,4,6,8H2,1-2H3,(H-,14,17,18,19)/p+1
InChIKeyGNSFMXRWPAVPLM-UHFFFAOYSA-O
XLogP-0.66
TPSA103.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid (CID 146615837) is 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid is CC(C)(CO)NC(=O)c1cc[n+](CCC(=O)O)nc1.
What is the InChIKey of 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is GNSFMXRWPAVPLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,8-16)14-11(19)9-3-5-15(13-7-9)6-4-10(17)18/h3,5,7,16H,4,6,8H2,1-2H3,(H-,14,17,18,19)/p+1.
What are the key properties of 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 268.29 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 146615837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).