methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate

C14H13NO5 — CID 63690119

IUPACmethyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H13NO5/c1-9(14(16)19-2)20-13-8-7-12(15(17)18)10-5-3-4-6-11(10)13/h3-9H,1-2H3
InChIKeyMZEPVEVYLCVROK-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate

methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate (PubChem CID 63690119) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
PubChem CID63690119
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H13NO5/c1-9(14(16)19-2)20-13-8-7-12(15(17)18)10-5-3-4-6-11(10)13/h3-9H,1-2H3
InChIKeyMZEPVEVYLCVROK-UHFFFAOYSA-N
XLogP2.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.69
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

(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
CID 79356668
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
methyl (2S)-2-[2-(hydroxymethyl)phenoxy]propanoate
CID 103338014
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
(4-nitronaphthalen-1-yl) hydrogen sulfate
CID 19080010
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate?
The IUPAC name of methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate (CID 63690119) is methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate.
What is the SMILES notation for methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate?
The canonical SMILES for methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate is COC(=O)C(C)Oc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate?
The InChIKey is MZEPVEVYLCVROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-9(14(16)19-2)20-13-8-7-12(15(17)18)10-5-3-4-6-11(10)13/h3-9H,1-2H3.
What are the key properties of methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate?
methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate has a molecular weight of 275.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate is sourced from PubChem (CID 63690119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).