4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride

C8H14ClN3O4 — CID 23448480

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride
SMILESCl.O=c1cc(NC(CO)(CO)CO)cn[nH]1
InChIInChI=1S/C8H13N3O4.ClH/c12-3-8(4-13,5-14)10-6-1-7(15)11-9-2-6;/h1-2,12-14H,3-5H2,(H2,10,11,15);1H
InChIKeyOGOGMTYXHMBBCL-UHFFFAOYSA-N
MW251.67 g/mol
LogP-1.68
Rot. Bonds5

About 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride (PubChem CID 23448480) has the molecular formula C8H14ClN3O4 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride
PubChem CID23448480
Molecular FormulaC8H14ClN3O4
Molecular Weight251.67 g/mol
Exact Mass251.07
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride
SMILESCl.O=c1cc(NC(CO)(CO)CO)cn[nH]1
InChIInChI=1S/C8H13N3O4.ClH/c12-3-8(4-13,5-14)10-6-1-7(15)11-9-2-6;/h1-2,12-14H,3-5H2,(H2,10,11,15);1H
InChIKeyOGOGMTYXHMBBCL-UHFFFAOYSA-N
XLogP-1.68
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride (CID 23448480) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride is Cl.O=c1cc(NC(CO)(CO)CO)cn[nH]1.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride?
The InChIKey is OGOGMTYXHMBBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4.ClH/c12-3-8(4-13,5-14)10-6-1-7(15)11-9-2-6;/h1-2,12-14H,3-5H2,(H2,10,11,15);1H.
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride has a molecular weight of 251.67 g/mol, XLogP of -1.68, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyridazin-6-one;hydrochloride is sourced from PubChem (CID 23448480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).