2-nitrobuta-1,3-diene

C4H5NO2 — CID 12591973

IUPAC2-nitrobuta-1,3-diene
SMILESC=CC(=C)[N+](=O)[O-]
InChIInChI=1S/C4H5NO2/c1-3-4(2)5(6)7/h3H,1-2H2
InChIKeyCADBGTKKOKDGCQ-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.96
Rot. Bonds2

About 2-nitrobuta-1,3-diene

2-nitrobuta-1,3-diene (PubChem CID 12591973) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 2-nitrobuta-1,3-diene.

Molecular Properties

Compound Name2-nitrobuta-1,3-diene
PubChem CID12591973
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name2-nitrobuta-1,3-diene
SMILESC=CC(=C)[N+](=O)[O-]
InChIInChI=1S/C4H5NO2/c1-3-4(2)5(6)7/h3H,1-2H2
InChIKeyCADBGTKKOKDGCQ-UHFFFAOYSA-N
XLogP0.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046
4-methyl-2-nitropenta-1,3-diene
CID 143291767
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid
CID 156802386
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
CID 143715947
sodium;prop-2-enoic acid;nitrate
CID 175070026
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336
nitro prop-2-enoate
CID 22400648

Frequently Asked Questions

What is the IUPAC name of 2-nitrobuta-1,3-diene?
The IUPAC name of 2-nitrobuta-1,3-diene (CID 12591973) is 2-nitrobuta-1,3-diene.
What is the SMILES notation for 2-nitrobuta-1,3-diene?
The canonical SMILES for 2-nitrobuta-1,3-diene is C=CC(=C)[N+](=O)[O-].
What is the InChIKey of 2-nitrobuta-1,3-diene?
The InChIKey is CADBGTKKOKDGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-3-4(2)5(6)7/h3H,1-2H2.
What are the key properties of 2-nitrobuta-1,3-diene?
2-nitrobuta-1,3-diene has a molecular weight of 99.09 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobuta-1,3-diene is sourced from PubChem (CID 12591973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).