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

C16H10N4O8 — CID 10271452

IUPAC3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc([N+](=O)[O-])cc2O)c(Nc2ccc([N+](=O)[O-])cc2O)c1=O
InChIInChI=1S/C16H10N4O8/c21-11-5-7(19(25)26)1-3-9(11)17-13-14(16(24)15(13)23)18-10-4-2-8(20(27)28)6-12(10)22/h1-6,17-18,21-22H
InChIKeyUSDKKZOUNIFOEO-UHFFFAOYSA-N
MW386.28 g/mol
LogP2.00
Rot. Bonds6

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

3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 10271452) has the molecular formula C16H10N4O8 and a molecular weight of 386.28 g/mol. Its IUPAC name is 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
PubChem CID10271452
Molecular FormulaC16H10N4O8
Molecular Weight386.28 g/mol
Exact Mass386.05
IUPAC Name3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc([N+](=O)[O-])cc2O)c(Nc2ccc([N+](=O)[O-])cc2O)c1=O
InChIInChI=1S/C16H10N4O8/c21-11-5-7(19(25)26)1-3-9(11)17-13-14(16(24)15(13)23)18-10-4-2-8(20(27)28)6-12(10)22/h1-6,17-18,21-22H
InChIKeyUSDKKZOUNIFOEO-UHFFFAOYSA-N
XLogP2.00
TPSA184.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(2-Hydroxy-4-nitrophenyl)-3-phenylurea
CID 3618472
3-(2-Hydroxy-4-nitrophenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 9880342
3-(2-Bromoanilino)-4-(2-hydroxy-4-nitroanilino)-3-cyclobutene-1,2-dione
CID 10179343
3-(2-Hydroxyphenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 21015140
3-(2-Hydroxy-5-nitrophenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 44414294
3-(5-Chloro-2-hydroxy-4-nitrophenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 44439677
3-(2-Hydroxy-6-nitrophenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 44439685
Acetamide, N-(3-hydroxy-4-nitrophenyl)-
CID 10176525
N-(2-Hydroxy-4-nitrophenyl)acetamide
CID 3749260
1-Phenyl-3-methyl-4-(2'-hydroxy-4'-nitrophenylazo)-5-pyrazolone
CID 135564568
N-(2-hydroxy-4-nitrophenyl)hexanamide
CID 4544096
Stk237174
CID 12026881

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (CID 10271452) is 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc([N+](=O)[O-])cc2O)c(Nc2ccc([N+](=O)[O-])cc2O)c1=O.
What is the InChIKey of 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is USDKKZOUNIFOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O8/c21-11-5-7(19(25)26)1-3-9(11)17-13-14(16(24)15(13)23)18-10-4-2-8(20(27)28)6-12(10)22/h1-6,17-18,21-22H.
What are the key properties of 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 386.28 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10271452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).