benzyl 3-(3-nitrophenyl)propanoate

C16H15NO4 — CID 155323351

IUPACbenzyl 3-(3-nitrophenyl)propanoate
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C16H15NO4/c18-16(21-12-14-5-2-1-3-6-14)10-9-13-7-4-8-15(11-13)17(19)20/h1-8,11H,9-10,12H2
InChIKeyPIDKFHUYPDLDEX-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.27
Rot. Bonds6

About benzyl 3-(3-nitrophenyl)propanoate

benzyl 3-(3-nitrophenyl)propanoate (PubChem CID 155323351) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is benzyl 3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(3-nitrophenyl)propanoate
PubChem CID155323351
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namebenzyl 3-(3-nitrophenyl)propanoate
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C16H15NO4/c18-16(21-12-14-5-2-1-3-6-14)10-9-13-7-4-8-15(11-13)17(19)20/h1-8,11H,9-10,12H2
InChIKeyPIDKFHUYPDLDEX-UHFFFAOYSA-N
XLogP3.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.27
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

azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
benzyl 3-nitropropanoate
CID 22960472
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
CID 23913437
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126
(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
CID 3905200
benzyl N-(3-nitroanilino)carbamate
CID 11414973
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
CID 91707913
(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
CID 78844077
8-(3-nitrophenyl)octanoic acid
CID 57120738
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-nitrophenyl)propanoate?
The IUPAC name of benzyl 3-(3-nitrophenyl)propanoate (CID 155323351) is benzyl 3-(3-nitrophenyl)propanoate.
What is the SMILES notation for benzyl 3-(3-nitrophenyl)propanoate?
The canonical SMILES for benzyl 3-(3-nitrophenyl)propanoate is O=C(CCc1cccc([N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-nitrophenyl)propanoate?
The InChIKey is PIDKFHUYPDLDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-16(21-12-14-5-2-1-3-6-14)10-9-13-7-4-8-15(11-13)17(19)20/h1-8,11H,9-10,12H2.
What are the key properties of benzyl 3-(3-nitrophenyl)propanoate?
benzyl 3-(3-nitrophenyl)propanoate has a molecular weight of 285.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 155323351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).