3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione

C13H12N2O5 — CID 46868409

IUPAC3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccc([N+](=O)[O-])cc2)c(=O)c1=O
InChIInChI=1S/C13H12N2O5/c1-2-20-13-10(11(16)12(13)17)14-7-8-3-5-9(6-4-8)15(18)19/h3-6,14H,2,7H2,1H3
InChIKeyKFAXQZAGDYPLQJ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.20
Rot. Bonds6

About 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione

3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 46868409) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID46868409
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccc([N+](=O)[O-])cc2)c(=O)c1=O
InChIInChI=1S/C13H12N2O5/c1-2-20-13-10(11(16)12(13)17)14-7-8-3-5-9(6-4-8)15(18)19/h3-6,14H,2,7H2,1H3
InChIKeyKFAXQZAGDYPLQJ-UHFFFAOYSA-N
XLogP1.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.20
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-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
2-ethoxy-N-[(4-nitrophenyl)methyl]pyridin-3-amine
CID 43706113
4-ethoxy-N-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 60552577
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575
6-methoxy-N-[(4-nitrophenyl)methyl]pyridin-3-amine
CID 19874084
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 46868409) is 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione is CCOc1c(NCc2ccc([N+](=O)[O-])cc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is KFAXQZAGDYPLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-20-13-10(11(16)12(13)17)14-7-8-3-5-9(6-4-8)15(18)19/h3-6,14H,2,7H2,1H3.
What are the key properties of 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 276.25 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 46868409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).