3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid

C11H10ClNO6 — CID 54372218

IUPAC3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-11(2,9(14)15)10(16)19-8-5-6(12)3-4-7(8)13(17)18/h3-5H,1-2H3,(H,14,15)
InChIKeyUTZPNDVPDVGGNE-UHFFFAOYSA-N
MW287.65 g/mol
LogP2.26
Rot. Bonds4

About 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid

3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 54372218) has the molecular formula C11H10ClNO6 and a molecular weight of 287.65 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID54372218
Molecular FormulaC11H10ClNO6
Molecular Weight287.65 g/mol
Exact Mass287.02
IUPAC Name3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-11(2,9(14)15)10(16)19-8-5-6(12)3-4-7(8)13(17)18/h3-5H,1-2H3,(H,14,15)
InChIKeyUTZPNDVPDVGGNE-UHFFFAOYSA-N
XLogP2.26
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 62305023
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 66749488
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid (CID 54372218) is 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is UTZPNDVPDVGGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-11(2,9(14)15)10(16)19-8-5-6(12)3-4-7(8)13(17)18/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid?
3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 287.65 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 54372218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).