3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal

C12H11ClFNO4 — CID 166156336

IUPAC3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal
SMILESCCC(F)Oc1ccc(Cl)cc1C(=O)C(C=O)N=O
InChIInChI=1S/C12H11ClFNO4/c1-2-11(14)19-10-4-3-7(13)5-8(10)12(17)9(6-16)15-18/h3-6,9,11H,2H2,1H3
InChIKeyMACBCZSQFNHQPW-UHFFFAOYSA-N
MW287.67 g/mol
LogP2.94
Rot. Bonds7

About 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal

3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal (PubChem CID 166156336) has the molecular formula C12H11ClFNO4 and a molecular weight of 287.67 g/mol. Its IUPAC name is 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal.

Molecular Properties

Compound Name3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal
PubChem CID166156336
Molecular FormulaC12H11ClFNO4
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Name3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal
SMILESCCC(F)Oc1ccc(Cl)cc1C(=O)C(C=O)N=O
InChIInChI=1S/C12H11ClFNO4/c1-2-11(14)19-10-4-3-7(13)5-8(10)12(17)9(6-16)15-18/h3-6,9,11H,2H2,1H3
InChIKeyMACBCZSQFNHQPW-UHFFFAOYSA-N
XLogP2.94
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(1-fluoropropoxy)phenyl]ethanone
CID 166156338
1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
CID 82051215
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
CID 164672404
N-(2-amino-2-ethylbutyl)-5-chloro-2-(difluoromethoxy)benzamide
CID 119640655
N-(2-amino-2-methylpropyl)-5-chloro-2-(difluoromethoxy)benzamide
CID 119626880
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal?
The IUPAC name of 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal (CID 166156336) is 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal.
What is the SMILES notation for 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal?
The canonical SMILES for 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal is CCC(F)Oc1ccc(Cl)cc1C(=O)C(C=O)N=O.
What is the InChIKey of 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal?
The InChIKey is MACBCZSQFNHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO4/c1-2-11(14)19-10-4-3-7(13)5-8(10)12(17)9(6-16)15-18/h3-6,9,11H,2H2,1H3.
What are the key properties of 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal?
3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal has a molecular weight of 287.67 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(1-fluoropropoxy)phenyl]-2-nitroso-3-oxopropanal is sourced from PubChem (CID 166156336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).