3-hydrazinyl-2-nitrobut-2-enehydrazide

C4H9N5O3 — CID 71382918

IUPAC3-hydrazinyl-2-nitrobut-2-enehydrazide
SMILESCC(NN)=C(C(=O)NN)[N+](=O)[O-]
InChIInChI=1S/C4H9N5O3/c1-2(7-5)3(9(11)12)4(10)8-6/h7H,5-6H2,1H3,(H,8,10)
InChIKeyCOCIMMBMYGTOAQ-UHFFFAOYSA-N
MW175.15 g/mol
LogP-2.05
Rot. Bonds3

About 3-hydrazinyl-2-nitrobut-2-enehydrazide

3-hydrazinyl-2-nitrobut-2-enehydrazide (PubChem CID 71382918) has the molecular formula C4H9N5O3 and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-hydrazinyl-2-nitrobut-2-enehydrazide.

Molecular Properties

Compound Name3-hydrazinyl-2-nitrobut-2-enehydrazide
PubChem CID71382918
Molecular FormulaC4H9N5O3
Molecular Weight175.15 g/mol
Exact Mass175.07
IUPAC Name3-hydrazinyl-2-nitrobut-2-enehydrazide
SMILESCC(NN)=C(C(=O)NN)[N+](=O)[O-]
InChIInChI=1S/C4H9N5O3/c1-2(7-5)3(9(11)12)4(10)8-6/h7H,5-6H2,1H3,(H,8,10)
InChIKeyCOCIMMBMYGTOAQ-UHFFFAOYSA-N
XLogP-2.05
TPSA136.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate
CID 54676506
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1,3-diaminourea;nitric acid;zinc
CID 175035338
hydrazine;silver;acetate;nitrate
CID 175333281
silver;acetamide;nitrate;hydrobromide
CID 174892203
1-hydrazinyl-2-nitroethenol
CID 4222823
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CID 139074128
methyl 3-amino-2-nitroprop-2-enoate
CID 23278656
2-hydrazinyl-N-(2-hydroxyethyl)-N-methyl-2-oxoacetamide
CID 60961852
(E)-3-nitrobut-2-en-2-amine
CID 15369481
dinitromethanone;hydroxylamine
CID 158323997

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-2-nitrobut-2-enehydrazide?
The IUPAC name of 3-hydrazinyl-2-nitrobut-2-enehydrazide (CID 71382918) is 3-hydrazinyl-2-nitrobut-2-enehydrazide.
What is the SMILES notation for 3-hydrazinyl-2-nitrobut-2-enehydrazide?
The canonical SMILES for 3-hydrazinyl-2-nitrobut-2-enehydrazide is CC(NN)=C(C(=O)NN)[N+](=O)[O-].
What is the InChIKey of 3-hydrazinyl-2-nitrobut-2-enehydrazide?
The InChIKey is COCIMMBMYGTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N5O3/c1-2(7-5)3(9(11)12)4(10)8-6/h7H,5-6H2,1H3,(H,8,10).
What are the key properties of 3-hydrazinyl-2-nitrobut-2-enehydrazide?
3-hydrazinyl-2-nitrobut-2-enehydrazide has a molecular weight of 175.15 g/mol, XLogP of -2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-2-nitrobut-2-enehydrazide is sourced from PubChem (CID 71382918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).