[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate

C8H13NO4 — CID 10352429

IUPAC[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H13NO4/c1-6(2)8(13-7(3)10)4-5-9(11)12/h4-6,8H,1-3H3/b5-4+
InChIKeyGQCMWALUBAFBJZ-SNAWJCMRSA-N
MW187.19 g/mol
LogP1.36
Rot. Bonds4

About [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate

[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate (PubChem CID 10352429) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate
PubChem CID10352429
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H13NO4/c1-6(2)8(13-7(3)10)4-5-9(11)12/h4-6,8H,1-3H3/b5-4+
InChIKeyGQCMWALUBAFBJZ-SNAWJCMRSA-N
XLogP1.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.36
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

[(E)-2,6-dimethylhept-4-en-3-yl] acetate
CID 24741676
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745
propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate
CID 141450113
propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate
CID 174792591
1-nitroprop-2-enyl acetate
CID 54465399
4-hydroxypent-1-en-3-yl acetate
CID 130149697
[(E)-2,6-dimethylhept-4-en-3-yl] methyl carbonate
CID 101081249
(4-methyl-1,1-diphenylpent-1-en-3-yl) acetate
CID 101081255
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
methyl 3-acetyloxy-2-nitrobutanoate
CID 12572510

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate?
The IUPAC name of [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate (CID 10352429) is [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate.
What is the SMILES notation for [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate?
The canonical SMILES for [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate is CC(=O)OC(/C=C/[N+](=O)[O-])C(C)C.
What is the InChIKey of [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate?
The InChIKey is GQCMWALUBAFBJZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(2)8(13-7(3)10)4-5-9(11)12/h4-6,8H,1-3H3/b5-4+.
What are the key properties of [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate?
[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate has a molecular weight of 187.19 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methyl-1-nitropent-1-en-3-yl] acetate is sourced from PubChem (CID 10352429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).