3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione

C13H11NO4 — CID 142659143

IUPAC3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(C(=O)COCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C13H11NO4/c14-11-10(12(16)13(11)17)9(15)7-18-6-8-4-2-1-3-5-8/h1-5H,6-7,14H2
InChIKeyBNXHKJSDTJHXHO-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.26
Rot. Bonds5

About 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione

3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione (PubChem CID 142659143) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione
PubChem CID142659143
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(C(=O)COCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C13H11NO4/c14-11-10(12(16)13(11)17)9(15)7-18-6-8-4-2-1-3-5-8/h1-5H,6-7,14H2
InChIKeyBNXHKJSDTJHXHO-UHFFFAOYSA-N
XLogP0.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-2-phenylmethoxyethanone
CID 62029251
1-(4-bromo-2,6-dimethylphenyl)-2-phenylmethoxyethanone
CID 146011151
1-(4-bromo-2,6-difluorophenyl)-2-phenylmethoxyethanone
CID 146011181
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylmethoxyethanone
CID 102233436
1-(2-chloro-3-methylphenyl)-2-phenylmethoxyethanone
CID 146009929
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
2-phenylmethoxy-1-(2-propan-2-ylphenyl)ethanone
CID 146007162
acetic acid;phenylmethoxymethylbenzene
CID 175214238
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
1-chloro-4-phenylmethoxybutane-2,3-dione
CID 87706836

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione (CID 142659143) is 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione is Nc1c(C(=O)COCc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione?
The InChIKey is BNXHKJSDTJHXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c14-11-10(12(16)13(11)17)9(15)7-18-6-8-4-2-1-3-5-8/h1-5H,6-7,14H2.
What are the key properties of 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione?
3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione has a molecular weight of 245.23 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).