benzyl 2-nitropropanoate

C10H11NO4 — CID 10867529

IUPACbenzyl 2-nitropropanoate
SMILESCC(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-8(11(13)14)10(12)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyUZGAKBKVMZGWGE-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.39
Rot. Bonds4

About benzyl 2-nitropropanoate

benzyl 2-nitropropanoate (PubChem CID 10867529) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is benzyl 2-nitropropanoate.

Molecular Properties

Compound Namebenzyl 2-nitropropanoate
PubChem CID10867529
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namebenzyl 2-nitropropanoate
SMILESCC(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-8(11(13)14)10(12)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyUZGAKBKVMZGWGE-UHFFFAOYSA-N
XLogP1.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-nitropropanoate?
The IUPAC name of benzyl 2-nitropropanoate (CID 10867529) is benzyl 2-nitropropanoate.
What is the SMILES notation for benzyl 2-nitropropanoate?
The canonical SMILES for benzyl 2-nitropropanoate is CC(C(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of benzyl 2-nitropropanoate?
The InChIKey is UZGAKBKVMZGWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-8(11(13)14)10(12)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of benzyl 2-nitropropanoate?
benzyl 2-nitropropanoate has a molecular weight of 209.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-nitropropanoate is sourced from PubChem (CID 10867529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).