methyl 3-(2-nitrophenyl)propanoate

C10H11NO4 — CID 11298744

IUPACmethyl 3-(2-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14/h2-5H,6-7H2,1H3
InChIKeyJZUUWUDINSQSRJ-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-(2-nitrophenyl)propanoate

methyl 3-(2-nitrophenyl)propanoate (PubChem CID 11298744) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-nitrophenyl)propanoate
PubChem CID11298744
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 3-(2-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14/h2-5H,6-7H2,1H3
InChIKeyJZUUWUDINSQSRJ-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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 methyl 3-(2-nitrophenyl)propanoate?
The IUPAC name of methyl 3-(2-nitrophenyl)propanoate (CID 11298744) is methyl 3-(2-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-(2-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-(2-nitrophenyl)propanoate is COC(=O)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-nitrophenyl)propanoate?
The InChIKey is JZUUWUDINSQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-(2-nitrophenyl)propanoate?
methyl 3-(2-nitrophenyl)propanoate has a molecular weight of 209.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 11298744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).