2-nitroprop-2-enyl acetate

C5H7NO4 — CID 12651545

IUPAC2-nitroprop-2-enyl acetate
SMILESC=C(COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-4(6(8)9)3-10-5(2)7/h1,3H2,2H3
InChIKeyKVXSOHYNOQONSL-UHFFFAOYSA-N
MW145.11 g/mol
LogP0.34
Rot. Bonds3

About 2-nitroprop-2-enyl acetate

2-nitroprop-2-enyl acetate (PubChem CID 12651545) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 2-nitroprop-2-enyl acetate.

Molecular Properties

Compound Name2-nitroprop-2-enyl acetate
PubChem CID12651545
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name2-nitroprop-2-enyl acetate
SMILESC=C(COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-4(6(8)9)3-10-5(2)7/h1,3H2,2H3
InChIKeyKVXSOHYNOQONSL-UHFFFAOYSA-N
XLogP0.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-nitroprop-2-enyl nitrate
CID 14322979
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
2-oxopropyl acetate;bis(vanadium)
CID 175077929
methanol;2-oxopropyl acetate
CID 174729097
[acetyloxymethyl(nitro)amino]methyl acetate
CID 13352139
acetyloxymethyl acetate;azane
CID 172795061
2-(methoxymethoxy)prop-2-enyl acetate
CID 10511152
(4-chloro-2-methylidenebutyl) acetate
CID 121433426
bis(2-acetyloxyacetic acid);palladium
CID 156697217
potassium 2-methylprop-2-enyl carbonate
CID 175917909
[2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate
CID 163501782

Frequently Asked Questions

What is the IUPAC name of 2-nitroprop-2-enyl acetate?
The IUPAC name of 2-nitroprop-2-enyl acetate (CID 12651545) is 2-nitroprop-2-enyl acetate.
What is the SMILES notation for 2-nitroprop-2-enyl acetate?
The canonical SMILES for 2-nitroprop-2-enyl acetate is C=C(COC(C)=O)[N+](=O)[O-].
What is the InChIKey of 2-nitroprop-2-enyl acetate?
The InChIKey is KVXSOHYNOQONSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-4(6(8)9)3-10-5(2)7/h1,3H2,2H3.
What are the key properties of 2-nitroprop-2-enyl acetate?
2-nitroprop-2-enyl acetate has a molecular weight of 145.11 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroprop-2-enyl acetate is sourced from PubChem (CID 12651545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).