3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione

C12H10N2O5 — CID 46845356

IUPAC3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O
InChIInChI=1S/C12H10N2O5/c1-2-19-12-9(10(15)11(12)16)13-7-3-5-8(6-4-7)14(17)18/h3-6,13H,2H2,1H3
InChIKeyPOZIPOSYQNZGEE-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.33
Rot. Bonds5

About 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione

3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 46845356) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
PubChem CID46845356
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O
InChIInChI=1S/C12H10N2O5/c1-2-19-12-9(10(15)11(12)16)13-7-3-5-8(6-4-7)14(17)18/h3-6,13H,2H2,1H3
InChIKeyPOZIPOSYQNZGEE-UHFFFAOYSA-N
XLogP1.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 87433363
3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 46868409
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
3-(4-bromoanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 10517998
3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione
CID 20950383
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
2-ethoxy-N-(4-nitrophenyl)aniline
CID 4763832
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
3,5-dichloro-4-ethoxy-N-(4-nitrophenyl)benzamide
CID 2934653
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
CID 11118724
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione (CID 46845356) is 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is POZIPOSYQNZGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-2-19-12-9(10(15)11(12)16)13-7-3-5-8(6-4-7)14(17)18/h3-6,13H,2H2,1H3.
What are the key properties of 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 262.22 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 46845356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).