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

C11H8N2O5 — CID 87433363

IUPAC3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O
InChIInChI=1S/C11H8N2O5/c1-18-11-8(9(14)10(11)15)12-6-2-4-7(5-3-6)13(16)17/h2-5,12H,1H3
InChIKeyNSOGLROPNSOBEI-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.94
Rot. Bonds4

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

3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 87433363) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
PubChem CID87433363
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O
InChIInChI=1S/C11H8N2O5/c1-18-11-8(9(14)10(11)15)12-6-2-4-7(5-3-6)13(16)17/h2-5,12H,1H3
InChIKeyNSOGLROPNSOBEI-UHFFFAOYSA-N
XLogP0.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.94
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
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 135489919
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
CID 57328727
3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 46868409
3,6-dimethoxy-1-N,2-N,4-N-trimethyl-5-(4-nitrophenoxy)benzene-1,2,4-triamine
CID 174278875
dimethyl-[[3-(4-nitroanilino)-1H-indol-2-yl]methylidene]azanium chloride
CID 15498911
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione (CID 87433363) is 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione is COc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O.
What is the InChIKey of 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is NSOGLROPNSOBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c1-18-11-8(9(14)10(11)15)12-6-2-4-7(5-3-6)13(16)17/h2-5,12H,1H3.
What are the key properties of 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione?
3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 248.19 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87433363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).