(2-methyl-3-nitrophenyl) 3-phenylpropanoate

C16H15NO4 — CID 570503

IUPAC(2-methyl-3-nitrophenyl) 3-phenylpropanoate
SMILESCc1c(OC(=O)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-12-14(17(19)20)8-5-9-15(12)21-16(18)11-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3
InChIKeyZBXMVDCLYMAGFD-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.44
Rot. Bonds5

About (2-methyl-3-nitrophenyl) 3-phenylpropanoate

(2-methyl-3-nitrophenyl) 3-phenylpropanoate (PubChem CID 570503) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl) 3-phenylpropanoate
PubChem CID570503
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(2-methyl-3-nitrophenyl) 3-phenylpropanoate
SMILESCc1c(OC(=O)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-12-14(17(19)20)8-5-9-15(12)21-16(18)11-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3
InChIKeyZBXMVDCLYMAGFD-UHFFFAOYSA-N
XLogP3.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.44
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
CID 4946731
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
(2-nitrophenyl) hexadecanoate
CID 4072416
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
(2-nitrophenyl) pent-4-ynoate
CID 137365147
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
2-(2-methyl-3-nitrophenoxy)pentan-3-one
CID 64867168
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
CID 90871946
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl) 3-phenylpropanoate?
The IUPAC name of (2-methyl-3-nitrophenyl) 3-phenylpropanoate (CID 570503) is (2-methyl-3-nitrophenyl) 3-phenylpropanoate.
What is the SMILES notation for (2-methyl-3-nitrophenyl) 3-phenylpropanoate?
The canonical SMILES for (2-methyl-3-nitrophenyl) 3-phenylpropanoate is Cc1c(OC(=O)CCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenyl) 3-phenylpropanoate?
The InChIKey is ZBXMVDCLYMAGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-12-14(17(19)20)8-5-9-15(12)21-16(18)11-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3.
What are the key properties of (2-methyl-3-nitrophenyl) 3-phenylpropanoate?
(2-methyl-3-nitrophenyl) 3-phenylpropanoate has a molecular weight of 285.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl) 3-phenylpropanoate is sourced from PubChem (CID 570503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).