2-nitroethyl 3-phenylpropanoate

C11H13NO4 — CID 102215947

IUPAC2-nitroethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCC[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c13-11(16-9-8-12(14)15)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyDDMITEHYLWETDO-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.44
Rot. Bonds6

About 2-nitroethyl 3-phenylpropanoate

2-nitroethyl 3-phenylpropanoate (PubChem CID 102215947) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-nitroethyl 3-phenylpropanoate.

Molecular Properties

Compound Name2-nitroethyl 3-phenylpropanoate
PubChem CID102215947
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-nitroethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCC[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c13-11(16-9-8-12(14)15)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyDDMITEHYLWETDO-UHFFFAOYSA-N
XLogP1.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.44
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

benzyl 3-nitropropanoate
CID 22960472
2-bromoethyl 3-phenylpropanoate
CID 101450584
2-chloroethyl 3-phenylpropanoate
CID 13096483
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
azane;benzyl 3-phenylpropanoate
CID 175136325
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
carbamoyl 3-phenylpropanoate
CID 56614916
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286

Frequently Asked Questions

What is the IUPAC name of 2-nitroethyl 3-phenylpropanoate?
The IUPAC name of 2-nitroethyl 3-phenylpropanoate (CID 102215947) is 2-nitroethyl 3-phenylpropanoate.
What is the SMILES notation for 2-nitroethyl 3-phenylpropanoate?
The canonical SMILES for 2-nitroethyl 3-phenylpropanoate is O=C(CCc1ccccc1)OCC[N+](=O)[O-].
What is the InChIKey of 2-nitroethyl 3-phenylpropanoate?
The InChIKey is DDMITEHYLWETDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-11(16-9-8-12(14)15)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 2-nitroethyl 3-phenylpropanoate?
2-nitroethyl 3-phenylpropanoate has a molecular weight of 223.23 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethyl 3-phenylpropanoate is sourced from PubChem (CID 102215947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).