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

C10H5NO5 — CID 10466000

IUPAC3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C10H5NO5/c12-8-7(9(13)10(8)14)5-1-3-6(4-2-5)11(15)16/h1-4,12H
InChIKeySBIZASVELUYEFE-UHFFFAOYSA-N
MW219.15 g/mol
LogP0.56
Rot. Bonds2

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

3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione (PubChem CID 10466000) has the molecular formula C10H5NO5 and a molecular weight of 219.15 g/mol. Its IUPAC name is 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione
PubChem CID10466000
Molecular FormulaC10H5NO5
Molecular Weight219.15 g/mol
Exact Mass219.02
IUPAC Name3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C10H5NO5/c12-8-7(9(13)10(8)14)5-1-3-6(4-2-5)11(15)16/h1-4,12H
InChIKeySBIZASVELUYEFE-UHFFFAOYSA-N
XLogP0.56
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 50.56
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

ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
4-nitrophenol
CID 88714583
2,4-dichloro-3-(4-nitrophenyl)phenol
CID 57197642
4-nitrophenol;phosphane
CID 157153413
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
calcium;hydride;4-nitrophenol
CID 173414286
4-methylphenol;4-nitrophenol
CID 68529378
3-(4-nitrophenyl)phenol
CID 15743438
4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol
CID 90723883
1,4-dinitrobenzene;nitrous acid
CID 174371180
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057
CID 59711141
CID 59711141

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione (CID 10466000) is 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione is O=c1c(O)c(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is SBIZASVELUYEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO5/c12-8-7(9(13)10(8)14)5-1-3-6(4-2-5)11(15)16/h1-4,12H.
What are the key properties of 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione?
3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 219.15 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10466000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).