phenyl 2-(3-nitrophenyl)acetate

C14H11NO4 — CID 86103388

IUPACphenyl 2-(3-nitrophenyl)acetate
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)Oc1ccccc1
InChIInChI=1S/C14H11NO4/c16-14(19-13-7-2-1-3-8-13)10-11-5-4-6-12(9-11)15(17)18/h1-9H,10H2
InChIKeyBCVXAQTUWCNQFV-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.74
Rot. Bonds4

About phenyl 2-(3-nitrophenyl)acetate

phenyl 2-(3-nitrophenyl)acetate (PubChem CID 86103388) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is phenyl 2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Namephenyl 2-(3-nitrophenyl)acetate
PubChem CID86103388
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Namephenyl 2-(3-nitrophenyl)acetate
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)Oc1ccccc1
InChIInChI=1S/C14H11NO4/c16-14(19-13-7-2-1-3-8-13)10-11-5-4-6-12(9-11)15(17)18/h1-9H,10H2
InChIKeyBCVXAQTUWCNQFV-UHFFFAOYSA-N
XLogP2.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.74
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

(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
sodium 2-(3-nitrophenyl)acetate
CID 20571503
phenyl 2-phenylacetate;zinc
CID 70522084
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate
CID 101349136
bis(3-nitrophenyl) hexanedioate
CID 139641795
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3-nitrophenyl)acetate?
The IUPAC name of phenyl 2-(3-nitrophenyl)acetate (CID 86103388) is phenyl 2-(3-nitrophenyl)acetate.
What is the SMILES notation for phenyl 2-(3-nitrophenyl)acetate?
The canonical SMILES for phenyl 2-(3-nitrophenyl)acetate is O=C(Cc1cccc([N+](=O)[O-])c1)Oc1ccccc1.
What is the InChIKey of phenyl 2-(3-nitrophenyl)acetate?
The InChIKey is BCVXAQTUWCNQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-14(19-13-7-2-1-3-8-13)10-11-5-4-6-12(9-11)15(17)18/h1-9H,10H2.
What are the key properties of phenyl 2-(3-nitrophenyl)acetate?
phenyl 2-(3-nitrophenyl)acetate has a molecular weight of 257.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3-nitrophenyl)acetate is sourced from PubChem (CID 86103388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).