2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid

C14H15NO5 — CID 25055427

IUPAC2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid
SMILESCC(=O)C(Cc1ccc(CC(=O)O)cc1)(N=O)C(C)=O
InChIInChI=1S/C14H15NO5/c1-9(16)14(15-20,10(2)17)8-12-5-3-11(4-6-12)7-13(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeySTBBOKMNZDPWCY-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.54
Rot. Bonds7

About 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid

2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid (PubChem CID 25055427) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid
PubChem CID25055427
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid
SMILESCC(=O)C(Cc1ccc(CC(=O)O)cc1)(N=O)C(C)=O
InChIInChI=1S/C14H15NO5/c1-9(16)14(15-20,10(2)17)8-12-5-3-11(4-6-12)7-13(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeySTBBOKMNZDPWCY-UHFFFAOYSA-N
XLogP1.54
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-[4-[(3-methylpentan-3-ylamino)methyl]phenyl]acetic acid
CID 106330128
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
2-(4-stibonophenyl)acetic acid
CID 140522663
2-[4-(1-amino-2-oxopropyl)phenyl]acetic acid
CID 69354051
2-[4-[acetyl(methyl)amino]phenyl]acetic acid
CID 20670865
2-phenylacetic acid;dihydrate
CID 168967514
2-phenylacetic acid;silver
CID 50912513
tris(2-phenylacetic acid);rhodium
CID 11168112
copper 2-phenylacetic acid
CID 54609410

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid (CID 25055427) is 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid is CC(=O)C(Cc1ccc(CC(=O)O)cc1)(N=O)C(C)=O.
What is the InChIKey of 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid?
The InChIKey is STBBOKMNZDPWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(16)14(15-20,10(2)17)8-12-5-3-11(4-6-12)7-13(18)19/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid?
2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyl-2-nitroso-3-oxobutyl)phenyl]acetic acid is sourced from PubChem (CID 25055427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).