3-methylbutanal;2-nitroethyl benzoate

C14H19NO5 — CID 174592843

IUPAC3-methylbutanal;2-nitroethyl benzoate
SMILESCC(C)CC=O.O=C(OCC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H9NO4.C5H10O/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8;1-5(2)3-4-6/h1-5H,6-7H2;4-5H,3H2,1-2H3
InChIKeyPSUWARNQNKVTKW-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.35
Rot. Bonds6

About 3-methylbutanal;2-nitroethyl benzoate

3-methylbutanal;2-nitroethyl benzoate (PubChem CID 174592843) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-methylbutanal;2-nitroethyl benzoate.

Molecular Properties

Compound Name3-methylbutanal;2-nitroethyl benzoate
PubChem CID174592843
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-methylbutanal;2-nitroethyl benzoate
SMILESCC(C)CC=O.O=C(OCC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H9NO4.C5H10O/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8;1-5(2)3-4-6/h1-5H,6-7H2;4-5H,3H2,1-2H3
InChIKeyPSUWARNQNKVTKW-UHFFFAOYSA-N
XLogP2.35
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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CID 157356364
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Frequently Asked Questions

What is the IUPAC name of 3-methylbutanal;2-nitroethyl benzoate?
The IUPAC name of 3-methylbutanal;2-nitroethyl benzoate (CID 174592843) is 3-methylbutanal;2-nitroethyl benzoate.
What is the SMILES notation for 3-methylbutanal;2-nitroethyl benzoate?
The canonical SMILES for 3-methylbutanal;2-nitroethyl benzoate is CC(C)CC=O.O=C(OCC[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-methylbutanal;2-nitroethyl benzoate?
The InChIKey is PSUWARNQNKVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.C5H10O/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8;1-5(2)3-4-6/h1-5H,6-7H2;4-5H,3H2,1-2H3.
What are the key properties of 3-methylbutanal;2-nitroethyl benzoate?
3-methylbutanal;2-nitroethyl benzoate has a molecular weight of 281.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanal;2-nitroethyl benzoate is sourced from PubChem (CID 174592843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).