O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine

C5H9NO — CID 163955629

IUPACO-(3-methylbuta-1,3-dien-2-yl)hydroxylamine
SMILESC=C(C)C(=C)ON
InChIInChI=1S/C5H9NO/c1-4(2)5(3)7-6/h1,3,6H2,2H3
InChIKeySDCDHYBRXYHBHM-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.97
Rot. Bonds2

About O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine

O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine (PubChem CID 163955629) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine.

Molecular Properties

Compound NameO-(3-methylbuta-1,3-dien-2-yl)hydroxylamine
PubChem CID163955629
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC NameO-(3-methylbuta-1,3-dien-2-yl)hydroxylamine
SMILESC=C(C)C(=C)ON
InChIInChI=1S/C5H9NO/c1-4(2)5(3)7-6/h1,3,6H2,2H3
InChIKeySDCDHYBRXYHBHM-UHFFFAOYSA-N
XLogP0.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethoxy-3-methylbuta-1,3-diene
CID 144636668
O-[(2Z)-4-methylpenta-2,4-dien-2-yl]hydroxylamine
CID 89191729
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
2,3-dimethylbuta-1,3-diene;ethane
CID 156868132
acetic acid;amino acetate;ethene
CID 174964224
amino butanoate;2-methylprop-2-enoic acid
CID 174862062
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
2-methylprop-2-enoyl-λ2-stannane
CID 174381448
2-methylprop-2-enoate
CID 19005746
amino acetate;methanol
CID 174604339
3-methylbuta-1,3-dien-2-yloxycyclopentane
CID 163541173
amino N-(3-hydroxyprop-1-en-2-yl)ethanimidate
CID 146420502

Frequently Asked Questions

What is the IUPAC name of O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine?
The IUPAC name of O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine (CID 163955629) is O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine.
What is the SMILES notation for O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine?
The canonical SMILES for O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine is C=C(C)C(=C)ON.
What is the InChIKey of O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine?
The InChIKey is SDCDHYBRXYHBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-4(2)5(3)7-6/h1,3,6H2,2H3.
What are the key properties of O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine?
O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine has a molecular weight of 99.13 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methylbuta-1,3-dien-2-yl)hydroxylamine is sourced from PubChem (CID 163955629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).