1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate

C16H15NO5 — CID 18123561

IUPAC1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C16H15NO5/c1-10-6-7-13(9-15(10)18)16(19)22-11(2)12-4-3-5-14(8-12)17(20)21/h3-9,11,18H,1-2H3
InChIKeyFYNBSZSRWZNINF-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.53
Rot. Bonds4

About 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate

1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate (PubChem CID 18123561) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
PubChem CID18123561
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C16H15NO5/c1-10-6-7-13(9-15(10)18)16(19)22-11(2)12-4-3-5-14(8-12)17(20)21/h3-9,11,18H,1-2H3
InChIKeyFYNBSZSRWZNINF-UHFFFAOYSA-N
XLogP3.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958360
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
CID 9388117
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 8942354
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate?
The IUPAC name of 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate (CID 18123561) is 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate?
The canonical SMILES for 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1O.
What is the InChIKey of 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate?
The InChIKey is FYNBSZSRWZNINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-10-6-7-13(9-15(10)18)16(19)22-11(2)12-4-3-5-14(8-12)17(20)21/h3-9,11,18H,1-2H3.
What are the key properties of 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate?
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate has a molecular weight of 301.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 18123561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).