6-nitrohex-4-en-3-yl acetate

C8H13NO4 — CID 131711051

IUPAC6-nitrohex-4-en-3-yl acetate
SMILESCCC(C=CC[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C8H13NO4/c1-3-8(13-7(2)10)5-4-6-9(11)12/h4-5,8H,3,6H2,1-2H3
InChIKeyJCWSMNQSDBLUSU-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds5

About 6-nitrohex-4-en-3-yl acetate

6-nitrohex-4-en-3-yl acetate (PubChem CID 131711051) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 6-nitrohex-4-en-3-yl acetate.

Molecular Properties

Compound Name6-nitrohex-4-en-3-yl acetate
PubChem CID131711051
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name6-nitrohex-4-en-3-yl acetate
SMILESCCC(C=CC[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C8H13NO4/c1-3-8(13-7(2)10)5-4-6-9(11)12/h4-5,8H,3,6H2,1-2H3
InChIKeyJCWSMNQSDBLUSU-UHFFFAOYSA-N
XLogP1.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.16
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

Acetic acid 2,3-diacetoxy-7-nitro-hept-4-enyl ester
CID 5273684
[(E,2R,3S)-2,3-diacetoxy-7-nitro-hept-4-enyl] acetate
CID 5273683
5-Nitropent-1-en-3-yl acetate
CID 135032234
ethyl (E)-5-nitropent-2-enoate
CID 71682701
ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
[(E)-4-nitrobut-2-enyl] acetate
CID 12386449
1-Acetoxy-4-nitro-2-cyclopentene
CID 13444163
[(E)-3-acetyloxy-2-nitrohex-4-enyl] acetate
CID 20447344
(3-Acetyloxy-2-nitrohex-4-enyl) acetate
CID 53885772
1-Acetoxy-4-nitro-but-2-ene
CID 54179035
(2,4-Dimethyl-5-nitropent-3-en-2-yl) acetate
CID 54231673

Frequently Asked Questions

What is the IUPAC name of 6-nitrohex-4-en-3-yl acetate?
The IUPAC name of 6-nitrohex-4-en-3-yl acetate (CID 131711051) is 6-nitrohex-4-en-3-yl acetate.
What is the SMILES notation for 6-nitrohex-4-en-3-yl acetate?
The canonical SMILES for 6-nitrohex-4-en-3-yl acetate is CCC(C=CC[N+](=O)[O-])OC(C)=O.
What is the InChIKey of 6-nitrohex-4-en-3-yl acetate?
The InChIKey is JCWSMNQSDBLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-8(13-7(2)10)5-4-6-9(11)12/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 6-nitrohex-4-en-3-yl acetate?
6-nitrohex-4-en-3-yl acetate has a molecular weight of 187.19 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrohex-4-en-3-yl acetate is sourced from PubChem (CID 131711051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).