2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone

C11H10ClNO4 — CID 63904601

IUPAC2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)C1CC1
InChIInChI=1S/C11H10ClNO4/c12-9-5-8(3-4-10(9)13(15)16)17-6-11(14)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyUZMQPSZPHNTECR-UHFFFAOYSA-N
MW255.66 g/mol
LogP2.61
Rot. Bonds5

About 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone

2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone (PubChem CID 63904601) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
PubChem CID63904601
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)C1CC1
InChIInChI=1S/C11H10ClNO4/c12-9-5-8(3-4-10(9)13(15)16)17-6-11(14)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyUZMQPSZPHNTECR-UHFFFAOYSA-N
XLogP2.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.61
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'}

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Related Compounds

2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
CID 115595147
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide
CID 78924749
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
1-cyclohexyl-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201857
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone?
The IUPAC name of 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone (CID 63904601) is 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone.
What is the SMILES notation for 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone?
The canonical SMILES for 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone is O=C(COc1ccc([N+](=O)[O-])c(Cl)c1)C1CC1.
What is the InChIKey of 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone?
The InChIKey is UZMQPSZPHNTECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-9-5-8(3-4-10(9)13(15)16)17-6-11(14)7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone?
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone has a molecular weight of 255.66 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone is sourced from PubChem (CID 63904601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).