(E)-3-nitro-6-nitrooxyoct-4-enoic acid

C8H12N2O7 — CID 158386953

IUPAC(E)-3-nitro-6-nitrooxyoct-4-enoic acid
SMILESCCC(/C=C/C(CC(=O)O)[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H12N2O7/c1-2-7(17-10(15)16)4-3-6(9(13)14)5-8(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12)/b4-3+
InChIKeyGWMFAYMPDDLGSL-ONEGZZNKSA-N
MW248.19 g/mol
LogP0.65
Rot. Bonds8

About (E)-3-nitro-6-nitrooxyoct-4-enoic acid

(E)-3-nitro-6-nitrooxyoct-4-enoic acid (PubChem CID 158386953) has the molecular formula C8H12N2O7 and a molecular weight of 248.19 g/mol. Its IUPAC name is (E)-3-nitro-6-nitrooxyoct-4-enoic acid.

Molecular Properties

Compound Name(E)-3-nitro-6-nitrooxyoct-4-enoic acid
PubChem CID158386953
Molecular FormulaC8H12N2O7
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name(E)-3-nitro-6-nitrooxyoct-4-enoic acid
SMILESCCC(/C=C/C(CC(=O)O)[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H12N2O7/c1-2-7(17-10(15)16)4-3-6(9(13)14)5-8(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12)/b4-3+
InChIKeyGWMFAYMPDDLGSL-ONEGZZNKSA-N
XLogP0.65
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloropropyl nitrate
CID 18927537
methane;2-nitrooxybutanoic acid
CID 173056358
4-chloro-3-nitrooxybutanoic acid
CID 22622755
5-nitrooxyheptanoic acid
CID 76703184
2-nitrooxyhexanoic acid
CID 13130235
[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium
CID 102208996
(2S)-2-ethylbutanedioic acid
CID 6997245
(Z)-4-nitro-6-oxohept-2-enenitrile
CID 118889155
1-nitrobutan-2-yl nitrate
CID 18714867
2-(2-methyl-3-nitrobutyl)butanedioic acid
CID 88894298
5-methyl-4-nitrooxyhexanoic acid
CID 87960888
(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium
CID 90931944

Frequently Asked Questions

What is the IUPAC name of (E)-3-nitro-6-nitrooxyoct-4-enoic acid?
The IUPAC name of (E)-3-nitro-6-nitrooxyoct-4-enoic acid (CID 158386953) is (E)-3-nitro-6-nitrooxyoct-4-enoic acid.
What is the SMILES notation for (E)-3-nitro-6-nitrooxyoct-4-enoic acid?
The canonical SMILES for (E)-3-nitro-6-nitrooxyoct-4-enoic acid is CCC(/C=C/C(CC(=O)O)[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of (E)-3-nitro-6-nitrooxyoct-4-enoic acid?
The InChIKey is GWMFAYMPDDLGSL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12N2O7/c1-2-7(17-10(15)16)4-3-6(9(13)14)5-8(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-nitro-6-nitrooxyoct-4-enoic acid?
(E)-3-nitro-6-nitrooxyoct-4-enoic acid has a molecular weight of 248.19 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-nitro-6-nitrooxyoct-4-enoic acid is sourced from PubChem (CID 158386953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).