methyl 2-[4-(3-nitrophenoxy)phenyl]acetate

C15H13NO5 — CID 69257481

IUPACmethyl 2-[4-(3-nitrophenoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO5/c1-20-15(17)9-11-5-7-13(8-6-11)21-14-4-2-3-12(10-14)16(18)19/h2-8,10H,9H2,1H3
InChIKeyXBEWUAOKYVQCMX-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-[4-(3-nitrophenoxy)phenyl]acetate

methyl 2-[4-(3-nitrophenoxy)phenyl]acetate (PubChem CID 69257481) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 2-[4-(3-nitrophenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-nitrophenoxy)phenyl]acetate
PubChem CID69257481
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[4-(3-nitrophenoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO5/c1-20-15(17)9-11-5-7-13(8-6-11)21-14-4-2-3-12(10-14)16(18)19/h2-8,10H,9H2,1H3
InChIKeyXBEWUAOKYVQCMX-UHFFFAOYSA-N
XLogP3.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
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

(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
methyl 5-(3-nitrophenoxy)pyridine-2-carboxylate
CID 58968821
1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
CID 62129985
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
CID 10247796
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-nitrophenoxy)phenyl]acetate?
The IUPAC name of methyl 2-[4-(3-nitrophenoxy)phenyl]acetate (CID 69257481) is methyl 2-[4-(3-nitrophenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3-nitrophenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(3-nitrophenoxy)phenyl]acetate is COC(=O)Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 2-[4-(3-nitrophenoxy)phenyl]acetate?
The InChIKey is XBEWUAOKYVQCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-15(17)9-11-5-7-13(8-6-11)21-14-4-2-3-12(10-14)16(18)19/h2-8,10H,9H2,1H3.
What are the key properties of methyl 2-[4-(3-nitrophenoxy)phenyl]acetate?
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate has a molecular weight of 287.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-nitrophenoxy)phenyl]acetate is sourced from PubChem (CID 69257481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).