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

C14H10ClNO4 — CID 47443115

IUPAC2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)c1ccccc1
InChIInChI=1S/C14H10ClNO4/c15-12-8-11(6-7-13(12)16(18)19)20-9-14(17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyILQPYZJWGAJJIE-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.51
Rot. Bonds5

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

2-(3-chloro-4-nitrophenoxy)-1-phenylethanone (PubChem CID 47443115) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
PubChem CID47443115
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)c1ccccc1
InChIInChI=1S/C14H10ClNO4/c15-12-8-11(6-7-13(12)16(18)19)20-9-14(17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyILQPYZJWGAJJIE-UHFFFAOYSA-N
XLogP3.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.51
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-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
CID 115595147
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone?
The IUPAC name of 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone (CID 47443115) is 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone.
What is the SMILES notation for 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone?
The canonical SMILES for 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone is O=C(COc1ccc([N+](=O)[O-])c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone?
The InChIKey is ILQPYZJWGAJJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c15-12-8-11(6-7-13(12)16(18)19)20-9-14(17)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-(3-chloro-4-nitrophenoxy)-1-phenylethanone?
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone has a molecular weight of 291.69 g/mol, XLogP of 3.51, 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-phenylethanone is sourced from PubChem (CID 47443115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).