2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile

C13H10N2O4 — CID 11118724

IUPAC2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
SMILESCCOc1c(Nc2c(O)cccc2C#N)c(=O)c1=O
InChIInChI=1S/C13H10N2O4/c1-2-19-13-10(11(17)12(13)18)15-9-7(6-14)4-3-5-8(9)16/h3-5,15-16H,2H2,1H3
InChIKeyDWLWNPZFYOWMBD-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.00
Rot. Bonds4

About 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile

2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile (PubChem CID 11118724) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
PubChem CID11118724
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
SMILESCCOc1c(Nc2c(O)cccc2C#N)c(=O)c1=O
InChIInChI=1S/C13H10N2O4/c1-2-19-13-10(11(17)12(13)18)15-9-7(6-14)4-3-5-8(9)16/h3-5,15-16H,2H2,1H3
InChIKeyDWLWNPZFYOWMBD-UHFFFAOYSA-N
XLogP1.00
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
CID 58418578
3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
2-ethoxy-3-fluorobenzonitrile
CID 90422615
3-(4-bromoanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 10517998
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 18473839
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368
2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609627
2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile
CID 168594955
N-(2-cyanophenyl)-3,4,5-triethoxybenzamide
CID 3256014

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile?
The IUPAC name of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile (CID 11118724) is 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile.
What is the SMILES notation for 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile?
The canonical SMILES for 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile is CCOc1c(Nc2c(O)cccc2C#N)c(=O)c1=O.
What is the InChIKey of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile?
The InChIKey is DWLWNPZFYOWMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-2-19-13-10(11(17)12(13)18)15-9-7(6-14)4-3-5-8(9)16/h3-5,15-16H,2H2,1H3.
What are the key properties of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile?
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile has a molecular weight of 258.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile is sourced from PubChem (CID 11118724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).