ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate

C12H14ClNO5 — CID 17370896

IUPACethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClNO5/c1-4-18-11(15)12(2,3)19-10-6-5-8(14(16)17)7-9(10)13/h5-7H,4H2,1-3H3
InChIKeyWRAXAWLHWZMFPY-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate

ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate (PubChem CID 17370896) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
PubChem CID17370896
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Nameethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClNO5/c1-4-18-11(15)12(2,3)19-10-6-5-8(14(16)17)7-9(10)13/h5-7H,4H2,1-3H3
InChIKeyWRAXAWLHWZMFPY-UHFFFAOYSA-N
XLogP2.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.97
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

ethyl 2-(2-chloro-4-nitrophenoxy)-2,2-difluoroacetate
CID 66453060
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 58853834
2-chloro-4-nitro-1-pent-2-en-3-yloxybenzene
CID 57128308
ethyl 2-(4-chloronaphthalen-1-yl)oxy-2-methylpropanoate
CID 58244182
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
ethyl 2-[4-chloro-3-[(E)-2-nitroethenyl]phenoxy]-2-methylpropanoate
CID 155564495
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 69115302
2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid
CID 64708987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate?
The IUPAC name of ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate (CID 17370896) is ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate?
The InChIKey is WRAXAWLHWZMFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-4-18-11(15)12(2,3)19-10-6-5-8(14(16)17)7-9(10)13/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate?
ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate has a molecular weight of 287.70 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate is sourced from PubChem (CID 17370896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).