2-aminobut-3-ene-1,1,2-triol

C4H9NO3 — CID 91365867

IUPAC2-aminobut-3-ene-1,1,2-triol
SMILESC=CC(N)(O)C(O)O
InChIInChI=1S/C4H9NO3/c1-2-4(5,8)3(6)7/h2-3,6-8H,1,5H2
InChIKeyPHFNJLQPOXCULO-UHFFFAOYSA-N
MW119.12 g/mol
LogP-1.87
Rot. Bonds2

About 2-aminobut-3-ene-1,1,2-triol

2-aminobut-3-ene-1,1,2-triol (PubChem CID 91365867) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 2-aminobut-3-ene-1,1,2-triol.

Molecular Properties

Compound Name2-aminobut-3-ene-1,1,2-triol
PubChem CID91365867
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name2-aminobut-3-ene-1,1,2-triol
SMILESC=CC(N)(O)C(O)O
InChIInChI=1S/C4H9NO3/c1-2-4(5,8)3(6)7/h2-3,6-8H,1,5H2
InChIKeyPHFNJLQPOXCULO-UHFFFAOYSA-N
XLogP-1.87
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminopropane-1,1,2,3,3-pentol
CID 175213904
1-amino-1-(1-amino-1-hydroxyprop-2-enoxy)prop-2-en-1-ol
CID 88639905
2-aminobut-3-ene-1,2-diol
CID 173361461
1,1-disilylprop-2-en-1-amine
CID 173457267
3-(trifluoromethyl)penta-1,4-dien-3-ol
CID 169094405
1,1-bis(sulfanyl)prop-2-en-1-ol
CID 123602556
1,2-diaminoethane-1,1,2-triol
CID 19983644
4-aminohepta-1,6-dien-4-ol
CID 87970022
4-amino-3-methylhept-6-ene-2,3,4-triol
CID 87816795
(2S)-1-aminopropane-1,1,2-triol
CID 25141054
3-amino-2-methylhex-5-en-3-ol
CID 87728442
2-amino-2-ethenylpropanedioic acid
CID 55285950

Frequently Asked Questions

What is the IUPAC name of 2-aminobut-3-ene-1,1,2-triol?
The IUPAC name of 2-aminobut-3-ene-1,1,2-triol (CID 91365867) is 2-aminobut-3-ene-1,1,2-triol.
What is the SMILES notation for 2-aminobut-3-ene-1,1,2-triol?
The canonical SMILES for 2-aminobut-3-ene-1,1,2-triol is C=CC(N)(O)C(O)O.
What is the InChIKey of 2-aminobut-3-ene-1,1,2-triol?
The InChIKey is PHFNJLQPOXCULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-2-4(5,8)3(6)7/h2-3,6-8H,1,5H2.
What are the key properties of 2-aminobut-3-ene-1,1,2-triol?
2-aminobut-3-ene-1,1,2-triol has a molecular weight of 119.12 g/mol, XLogP of -1.87, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobut-3-ene-1,1,2-triol is sourced from PubChem (CID 91365867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).