3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione

C13H13NO4 — CID 59068096

IUPAC3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCCOc1ccccc1Nc1c(OC)c(=O)c1=O
InChIInChI=1S/C13H13NO4/c1-3-18-9-7-5-4-6-8(9)14-10-11(15)12(16)13(10)17-2/h4-7,14H,3H2,1-2H3
InChIKeyZBBSBBBSLURJMH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds5

About 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione

3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 59068096) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID59068096
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCCOc1ccccc1Nc1c(OC)c(=O)c1=O
InChIInChI=1S/C13H13NO4/c1-3-18-9-7-5-4-6-8(9)14-10-11(15)12(16)13(10)17-2/h4-7,14H,3H2,1-2H3
InChIKeyZBBSBBBSLURJMH-UHFFFAOYSA-N
XLogP1.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
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

3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950471
3-(2-chloroanilino)-4-methoxycyclobut-3-ene-1,2-dione
CID 87433156
3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione
CID 59068196
3-amino-4-(2-ethoxyanilino)isochromen-1-one
CID 51065000
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
4-N-(2-ethoxyphenyl)-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112866112
2-(2-ethoxyanilino)benzoic acid
CID 726510
3-(2-ethoxyanilino)-1-methylpyrrole-2,5-dione
CID 16647743
2-[4-(2-ethoxyanilino)anilino]phenol
CID 139619306
3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
CID 10780048
3-ethoxy-1-N,2-N-dimethylbenzene-1,2-diamine
CID 173220801
3,6-dichloro-N-(2-ethoxyphenyl)-2-methoxybenzamide
CID 707490

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione (CID 59068096) is 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione is CCOc1ccccc1Nc1c(OC)c(=O)c1=O.
What is the InChIKey of 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is ZBBSBBBSLURJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-9-7-5-4-6-8(9)14-10-11(15)12(16)13(10)17-2/h4-7,14H,3H2,1-2H3.
What are the key properties of 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione?
3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 247.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59068096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).