3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione

C10H6N2O4 — CID 142659202

IUPAC3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(-c2cccc([N+](=O)[O-])c2)c(=O)c1=O
InChIInChI=1S/C10H6N2O4/c11-8-7(9(13)10(8)14)5-2-1-3-6(4-5)12(15)16/h1-4H,11H2
InChIKeyLLXMHDLZENDBAP-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.44
Rot. Bonds2

About 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione

3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione (PubChem CID 142659202) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
PubChem CID142659202
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(-c2cccc([N+](=O)[O-])c2)c(=O)c1=O
InChIInChI=1S/C10H6N2O4/c11-8-7(9(13)10(8)14)5-2-1-3-6(4-5)12(15)16/h1-4H,11H2
InChIKeyLLXMHDLZENDBAP-UHFFFAOYSA-N
XLogP0.44
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59349704
2-methyl-3-(3-nitrophenyl)-1H-pyridin-4-one
CID 119091427
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-[2-amino-3-(3-nitrophenyl)phenyl]ethanol
CID 154344655
2,6-difluoro-3-(3-nitrophenyl)aniline
CID 165455760
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619
2,4-dimethyl-5-(3-nitrophenyl)thiophen-3-amine
CID 53443585
formic acid;1-nitro-3-phenylbenzene
CID 158057338
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 154734310
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione (CID 142659202) is 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione is Nc1c(-c2cccc([N+](=O)[O-])c2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is LLXMHDLZENDBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4/c11-8-7(9(13)10(8)14)5-2-1-3-6(4-5)12(15)16/h1-4H,11H2.
What are the key properties of 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione?
3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 218.17 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).