(E)-3-nitrobut-2-en-2-amine

C4H8N2O2 — CID 15369481

IUPAC(E)-3-nitrobut-2-en-2-amine
SMILESC/C(N)=C(/C)[N+](=O)[O-]
InChIInChI=1S/C4H8N2O2/c1-3(5)4(2)6(7)8/h5H2,1-2H3/b4-3+
InChIKeyMVNDRXQLHMWYGF-ONEGZZNKSA-N
MW116.12 g/mol
LogP0.47
Rot. Bonds1

About (E)-3-nitrobut-2-en-2-amine

(E)-3-nitrobut-2-en-2-amine (PubChem CID 15369481) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is (E)-3-nitrobut-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-nitrobut-2-en-2-amine
PubChem CID15369481
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name(E)-3-nitrobut-2-en-2-amine
SMILESC/C(N)=C(/C)[N+](=O)[O-]
InChIInChI=1S/C4H8N2O2/c1-3(5)4(2)6(7)8/h5H2,1-2H3/b4-3+
InChIKeyMVNDRXQLHMWYGF-ONEGZZNKSA-N
XLogP0.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

silver;acetamide;nitrate;hydrobromide
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N'-nitroethanimidamide
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acetamide;guanidine;nitric acid
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hydrazine;silver;acetate;nitrate
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2-aminoethanol;bis(nitric acid)
CID 22257240
silver;2-aminoethanol;nitrate
CID 86737465
bis(nitric acid);urea
CID 163580845
silver;ethane-1,2-diol;nitrate
CID 87126324
azanium;urea;nitrate
CID 10130003
azanium;urea;nitrate
CID 172844548
ethanol;nitramide;bis(nitric acid)
CID 159870281

Frequently Asked Questions

What is the IUPAC name of (E)-3-nitrobut-2-en-2-amine?
The IUPAC name of (E)-3-nitrobut-2-en-2-amine (CID 15369481) is (E)-3-nitrobut-2-en-2-amine.
What is the SMILES notation for (E)-3-nitrobut-2-en-2-amine?
The canonical SMILES for (E)-3-nitrobut-2-en-2-amine is C/C(N)=C(/C)[N+](=O)[O-].
What is the InChIKey of (E)-3-nitrobut-2-en-2-amine?
The InChIKey is MVNDRXQLHMWYGF-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H8N2O2/c1-3(5)4(2)6(7)8/h5H2,1-2H3/b4-3+.
What are the key properties of (E)-3-nitrobut-2-en-2-amine?
(E)-3-nitrobut-2-en-2-amine has a molecular weight of 116.12 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-nitrobut-2-en-2-amine is sourced from PubChem (CID 15369481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).