(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate

C13H19NO4 — CID 546155

IUPAC(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1C2C=CC(C2)C1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-13(2,3)12(15)18-7-10-8-4-5-9(6-8)11(10)14(16)17/h4-5,8-11H,6-7H2,1-3H3
InChIKeySTQNKDOVKJTSBF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.04
Rot. Bonds3

About (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate

(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate (PubChem CID 546155) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate
PubChem CID546155
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1C2C=CC(C2)C1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-13(2,3)12(15)18-7-10-8-4-5-9(6-8)11(10)14(16)17/h4-5,8-11H,6-7H2,1-3H3
InChIKeySTQNKDOVKJTSBF-UHFFFAOYSA-N
XLogP2.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.04
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

[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate
CID 102424362
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
(2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
CID 546258
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl 2-bromo-2-methylpropanoate
CID 122506186
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22023846
methyl 2-(3-amino-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 89197309
[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate
CID 134369002
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2S,4S)-4-fluoro-5-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 129300054
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654

Frequently Asked Questions

What is the IUPAC name of (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate (CID 546155) is (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1C2C=CC(C2)C1[N+](=O)[O-].
What is the InChIKey of (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate?
The InChIKey is STQNKDOVKJTSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)12(15)18-7-10-8-4-5-9(6-8)11(10)14(16)17/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate?
(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate has a molecular weight of 253.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 546155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).