5-nitropent-1-en-3-yl acetate

C7H11NO4 — CID 135032234

IUPAC5-nitropent-1-en-3-yl acetate
SMILESC=CC(CC[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C7H11NO4/c1-3-7(12-6(2)9)4-5-8(10)11/h3,7H,1,4-5H2,2H3
InChIKeyMFYVUJFWSGCRCM-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.77
Rot. Bonds5

About 5-nitropent-1-en-3-yl acetate

5-nitropent-1-en-3-yl acetate (PubChem CID 135032234) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 5-nitropent-1-en-3-yl acetate.

Molecular Properties

Compound Name5-nitropent-1-en-3-yl acetate
PubChem CID135032234
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name5-nitropent-1-en-3-yl acetate
SMILESC=CC(CC[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C7H11NO4/c1-3-7(12-6(2)9)4-5-8(10)11/h3,7H,1,4-5H2,2H3
InChIKeyMFYVUJFWSGCRCM-UHFFFAOYSA-N
XLogP0.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-Nitrobut-3-en-2-yl acetate
CID 12386450
Actic acid (1-nitro-2-hexen-4-yl)ester
CID 131711051

Frequently Asked Questions

What is the IUPAC name of 5-nitropent-1-en-3-yl acetate?
The IUPAC name of 5-nitropent-1-en-3-yl acetate (CID 135032234) is 5-nitropent-1-en-3-yl acetate.
What is the SMILES notation for 5-nitropent-1-en-3-yl acetate?
The canonical SMILES for 5-nitropent-1-en-3-yl acetate is C=CC(CC[N+](=O)[O-])OC(C)=O.
What is the InChIKey of 5-nitropent-1-en-3-yl acetate?
The InChIKey is MFYVUJFWSGCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-7(12-6(2)9)4-5-8(10)11/h3,7H,1,4-5H2,2H3.
What are the key properties of 5-nitropent-1-en-3-yl acetate?
5-nitropent-1-en-3-yl acetate has a molecular weight of 173.17 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropent-1-en-3-yl acetate is sourced from PubChem (CID 135032234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).