4-(3-chloro-4-nitrophenoxy)butan-2-one

C10H10ClNO4 — CID 62111779

IUPAC4-(3-chloro-4-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H10ClNO4/c1-7(13)4-5-16-8-2-3-10(12(14)15)9(11)6-8/h2-3,6H,4-5H2,1H3
InChIKeyDSFRVZRRNHVSHD-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.61
Rot. Bonds5

About 4-(3-chloro-4-nitrophenoxy)butan-2-one

4-(3-chloro-4-nitrophenoxy)butan-2-one (PubChem CID 62111779) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)butan-2-one
PubChem CID62111779
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name4-(3-chloro-4-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H10ClNO4/c1-7(13)4-5-16-8-2-3-10(12(14)15)9(11)6-8/h2-3,6H,4-5H2,1H3
InChIKeyDSFRVZRRNHVSHD-UHFFFAOYSA-N
XLogP2.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
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

3-(3-chloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 55035416
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954
2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478
4-(3-nitrophenoxy)butan-2-one
CID 60693072
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)butan-2-one?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)butan-2-one (CID 62111779) is 4-(3-chloro-4-nitrophenoxy)butan-2-one.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)butan-2-one?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)butan-2-one is CC(=O)CCOc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)butan-2-one?
The InChIKey is DSFRVZRRNHVSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-7(13)4-5-16-8-2-3-10(12(14)15)9(11)6-8/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(3-chloro-4-nitrophenoxy)butan-2-one?
4-(3-chloro-4-nitrophenoxy)butan-2-one has a molecular weight of 243.65 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 4-(3-chloro-4-nitrophenoxy)butan-2-one is sourced from PubChem (CID 62111779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).