4-pyrazin-2-ylbutane-1,1,1,4-tetrol

C8H12N2O4 — CID 87881315

IUPAC4-pyrazin-2-ylbutane-1,1,1,4-tetrol
SMILESOC(CCC(O)(O)O)c1cnccn1
InChIInChI=1S/C8H12N2O4/c11-7(1-2-8(12,13)14)6-5-9-3-4-10-6/h3-5,7,11-14H,1-2H2
InChIKeyZWHAITXLTVRDJS-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.08
Rot. Bonds4

About 4-pyrazin-2-ylbutane-1,1,1,4-tetrol

4-pyrazin-2-ylbutane-1,1,1,4-tetrol (PubChem CID 87881315) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-pyrazin-2-ylbutane-1,1,1,4-tetrol.

Molecular Properties

Compound Name4-pyrazin-2-ylbutane-1,1,1,4-tetrol
PubChem CID87881315
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name4-pyrazin-2-ylbutane-1,1,1,4-tetrol
SMILESOC(CCC(O)(O)O)c1cnccn1
InChIInChI=1S/C8H12N2O4/c11-7(1-2-8(12,13)14)6-5-9-3-4-10-6/h3-5,7,11-14H,1-2H2
InChIKeyZWHAITXLTVRDJS-UHFFFAOYSA-N
XLogP-1.08
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-3-amino-1-pyrazin-2-ylpropan-1-ol
CID 96734232
(1R)-2-chloro-1-pyrazin-2-ylethanol
CID 55298108
3-methoxy-1-pyrazin-2-ylpropan-1-ol
CID 62608017
3-methylsulfonyl-1-pyrazin-2-ylpropan-1-ol
CID 62605954
3-propan-2-yloxy-1-pyrazin-2-ylpropan-1-ol
CID 114997368
3-(oxan-2-yl)-1-pyrazin-2-ylpropan-1-ol
CID 115800210
3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol
CID 115001589
(1S)-2-(methylamino)-1-pyrazin-2-ylethanol
CID 96734230
N,4,4-trimethyl-1-pyrazin-2-ylpentan-1-amine
CID 62601001
(1S)-2-azido-1-pyrazin-2-ylethanol
CID 83092675
2,3,3-trimethyl-1-pyrazin-2-ylbutan-1-ol
CID 130506995
(3-cyclopentyl-1-pyrazin-2-ylpropyl)hydrazine
CID 105308696

Frequently Asked Questions

What is the IUPAC name of 4-pyrazin-2-ylbutane-1,1,1,4-tetrol?
The IUPAC name of 4-pyrazin-2-ylbutane-1,1,1,4-tetrol (CID 87881315) is 4-pyrazin-2-ylbutane-1,1,1,4-tetrol.
What is the SMILES notation for 4-pyrazin-2-ylbutane-1,1,1,4-tetrol?
The canonical SMILES for 4-pyrazin-2-ylbutane-1,1,1,4-tetrol is OC(CCC(O)(O)O)c1cnccn1.
What is the InChIKey of 4-pyrazin-2-ylbutane-1,1,1,4-tetrol?
The InChIKey is ZWHAITXLTVRDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c11-7(1-2-8(12,13)14)6-5-9-3-4-10-6/h3-5,7,11-14H,1-2H2.
What are the key properties of 4-pyrazin-2-ylbutane-1,1,1,4-tetrol?
4-pyrazin-2-ylbutane-1,1,1,4-tetrol has a molecular weight of 200.19 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazin-2-ylbutane-1,1,1,4-tetrol is sourced from PubChem (CID 87881315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).