1-nitroprop-2-enyl acetate

C5H7NO4 — CID 54465399

IUPAC1-nitroprop-2-enyl acetate
SMILESC=CC(OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-3-5(6(8)9)10-4(2)7/h3,5H,1H2,2H3
InChIKeyXELYQYCETWEJHS-UHFFFAOYSA-N
MW145.11 g/mol
LogP0.34
Rot. Bonds3

About 1-nitroprop-2-enyl acetate

1-nitroprop-2-enyl acetate (PubChem CID 54465399) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 1-nitroprop-2-enyl acetate.

Molecular Properties

Compound Name1-nitroprop-2-enyl acetate
PubChem CID54465399
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name1-nitroprop-2-enyl acetate
SMILESC=CC(OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-3-5(6(8)9)10-4(2)7/h3,5H,1H2,2H3
InChIKeyXELYQYCETWEJHS-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3-methoxy-3-nitroprop-1-ene
CID 90219141
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
1-chlorobut-3-en-2-yl acetate
CID 12671643
3-acetyloxypent-4-enoic acid
CID 72978320
4-hydroxypent-1-en-3-yl acetate
CID 130149697
2,6-dimethylocta-1,7-dien-3-yl acetate
CID 521972
3-acetyloxypent-4-enyl acetate
CID 12815001
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
CID 72545467

Frequently Asked Questions

What is the IUPAC name of 1-nitroprop-2-enyl acetate?
The IUPAC name of 1-nitroprop-2-enyl acetate (CID 54465399) is 1-nitroprop-2-enyl acetate.
What is the SMILES notation for 1-nitroprop-2-enyl acetate?
The canonical SMILES for 1-nitroprop-2-enyl acetate is C=CC(OC(C)=O)[N+](=O)[O-].
What is the InChIKey of 1-nitroprop-2-enyl acetate?
The InChIKey is XELYQYCETWEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-3-5(6(8)9)10-4(2)7/h3,5H,1H2,2H3.
What are the key properties of 1-nitroprop-2-enyl acetate?
1-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 1-nitroprop-2-enyl acetate is sourced from PubChem (CID 54465399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).