N-hydroxybuta-2,3-dien-2-amine oxide

C4H7NO2 — CID 163570462

IUPACN-hydroxybuta-2,3-dien-2-amine oxide
SMILESC=C=C(C)[NH+]([O-])O
InChIInChI=1S/C4H7NO2/c1-3-4(2)5(6)7/h5-6H,1H2,2H3
InChIKeyFYWXOOCCZOPPJL-UHFFFAOYSA-N
MW101.10 g/mol
LogP-0.55
Rot. Bonds1

About N-hydroxybuta-2,3-dien-2-amine oxide

N-hydroxybuta-2,3-dien-2-amine oxide (PubChem CID 163570462) has the molecular formula C4H7NO2 and a molecular weight of 101.10 g/mol. Its IUPAC name is N-hydroxybuta-2,3-dien-2-amine oxide.

Molecular Properties

Compound NameN-hydroxybuta-2,3-dien-2-amine oxide
PubChem CID163570462
Molecular FormulaC4H7NO2
Molecular Weight101.10 g/mol
Exact Mass101.05
IUPAC NameN-hydroxybuta-2,3-dien-2-amine oxide
SMILESC=C=C(C)[NH+]([O-])O
InChIInChI=1S/C4H7NO2/c1-3-4(2)5(6)7/h5-6H,1H2,2H3
InChIKeyFYWXOOCCZOPPJL-UHFFFAOYSA-N
XLogP-0.55
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.10
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propa-1,2-diene;propan-2-one
CID 159669386
N-hydroxybut-1-en-2-amine oxide
CID 163830558
4-methylhexa-2,4,5-trien-3-amine
CID 176543493
disodium;propa-1,2-diene-1,1-diolate
CID 163406175
azonic acid bromide
CID 173050054
3-trimethylsilylpenta-3,4-dien-2-one
CID 11789436
2-methylbuta-2,3-dien-1-ol
CID 12502940
N-buta-2,3-dien-2-ylmethanimine
CID 123979076
fluoroethane;3-methylbuta-1,2-diene
CID 143722079
formaldehyde;2-methylpropane;propan-2-one
CID 157476549
3-methylhexa-1,2-dien-4-yne
CID 91384433
butane-1,4-diol;3-methylbuta-1,2-diene
CID 174287039

Frequently Asked Questions

What is the IUPAC name of N-hydroxybuta-2,3-dien-2-amine oxide?
The IUPAC name of N-hydroxybuta-2,3-dien-2-amine oxide (CID 163570462) is N-hydroxybuta-2,3-dien-2-amine oxide.
What is the SMILES notation for N-hydroxybuta-2,3-dien-2-amine oxide?
The canonical SMILES for N-hydroxybuta-2,3-dien-2-amine oxide is C=C=C(C)[NH+]([O-])O.
What is the InChIKey of N-hydroxybuta-2,3-dien-2-amine oxide?
The InChIKey is FYWXOOCCZOPPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-3-4(2)5(6)7/h5-6H,1H2,2H3.
What are the key properties of N-hydroxybuta-2,3-dien-2-amine oxide?
N-hydroxybuta-2,3-dien-2-amine oxide has a molecular weight of 101.10 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxybuta-2,3-dien-2-amine oxide is sourced from PubChem (CID 163570462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).