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

C15H15NO3 — CID 142659147

IUPAC3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1ccc(C(=O)c2c(N)c(=O)c2=O)cc1
InChIInChI=1S/C15H15NO3/c1-15(2,3)9-6-4-8(5-7-9)12(17)10-11(16)14(19)13(10)18/h4-7H,16H2,1-3H3
InChIKeyPGPNQUAVQHZWBX-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.39
Rot. Bonds2

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

3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione (PubChem CID 142659147) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione
PubChem CID142659147
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1ccc(C(=O)c2c(N)c(=O)c2=O)cc1
InChIInChI=1S/C15H15NO3/c1-15(2,3)9-6-4-8(5-7-9)12(17)10-11(16)14(19)13(10)18/h4-7H,16H2,1-3H3
InChIKeyPGPNQUAVQHZWBX-UHFFFAOYSA-N
XLogP1.39
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
(2-amino-4,5-dimethylthiophen-3-yl)-(4-tert-butylphenyl)methanone
CID 10266082
(3-amino-4-methoxyphenyl)-(4-tert-butylphenyl)methanone
CID 39383239
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
[amino-(4-tert-butylphenyl)methylidene]azanium
CID 6346947
CID 157428380
CID 157428380
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82798017

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione (CID 142659147) is 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione is CC(C)(C)c1ccc(C(=O)c2c(N)c(=O)c2=O)cc1.
What is the InChIKey of 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione?
The InChIKey is PGPNQUAVQHZWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-15(2,3)9-6-4-8(5-7-9)12(17)10-11(16)14(19)13(10)18/h4-7H,16H2,1-3H3.
What are the key properties of 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione?
3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione has a molecular weight of 257.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-tert-butylbenzoyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).