ethyl 3-(3-methyl-4-nitrophenyl)propanoate

C12H15NO4 — CID 174727646

IUPACethyl 3-(3-methyl-4-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15NO4/c1-3-17-12(14)7-5-10-4-6-11(13(15)16)9(2)8-10/h4,6,8H,3,5,7H2,1-2H3
InChIKeyIDXJNGVWZSPJAL-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.40
Rot. Bonds5

About ethyl 3-(3-methyl-4-nitrophenyl)propanoate

ethyl 3-(3-methyl-4-nitrophenyl)propanoate (PubChem CID 174727646) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 3-(3-methyl-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-4-nitrophenyl)propanoate
PubChem CID174727646
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 3-(3-methyl-4-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15NO4/c1-3-17-12(14)7-5-10-4-6-11(13(15)16)9(2)8-10/h4,6,8H,3,5,7H2,1-2H3
InChIKeyIDXJNGVWZSPJAL-UHFFFAOYSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.40
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

3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
ethyl 3-(5-acetyl-2-nitrophenyl)propanoate
CID 158294898
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
ethyl 3-(4-amino-3-ethynylphenyl)propanoate
CID 142738602
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-(3-methyl-4-nitrophenyl)propanoate (CID 174727646) is ethyl 3-(3-methyl-4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(3-methyl-4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(3-methyl-4-nitrophenyl)propanoate is CCOC(=O)CCc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of ethyl 3-(3-methyl-4-nitrophenyl)propanoate?
The InChIKey is IDXJNGVWZSPJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-17-12(14)7-5-10-4-6-11(13(15)16)9(2)8-10/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-(3-methyl-4-nitrophenyl)propanoate?
ethyl 3-(3-methyl-4-nitrophenyl)propanoate has a molecular weight of 237.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-4-nitrophenyl)propanoate is sourced from PubChem (CID 174727646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).