1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione

C14H8N2O8 — CID 24825630

IUPAC1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O8/c17-11-3-1-7(5-9(11)15(21)22)13(19)14(20)8-2-4-12(18)10(6-8)16(23)24/h1-6,17-18H
InChIKeyFGSBLNUFHHXQKM-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.98
Rot. Bonds5

About 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione

1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione (PubChem CID 24825630) has the molecular formula C14H8N2O8 and a molecular weight of 332.22 g/mol. Its IUPAC name is 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione
PubChem CID24825630
Molecular FormulaC14H8N2O8
Molecular Weight332.22 g/mol
Exact Mass332.03
IUPAC Name1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O8/c17-11-3-1-7(5-9(11)15(21)22)13(19)14(20)8-2-4-12(18)10(6-8)16(23)24/h1-6,17-18H
InChIKeyFGSBLNUFHHXQKM-UHFFFAOYSA-N
XLogP1.98
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

CID 4659569
CID 4659569
CID 3495594
CID 3495594
CID 9838389
CID 9838389
CID 447364
CID 447364
CID 18169
CID 18169
CID 12033
CID 12033
CID 138723
CID 138723
CID 78731
CID 78731
CID 165430622
CID 165430622
CID 5747969
CID 5747969
CID 270026
CID 270026
CID 21459048
CID 21459048

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione (CID 24825630) is 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione is O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione?
The InChIKey is FGSBLNUFHHXQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8/c17-11-3-1-7(5-9(11)15(21)22)13(19)14(20)8-2-4-12(18)10(6-8)16(23)24/h1-6,17-18H.
What are the key properties of 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione?
1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione has a molecular weight of 332.22 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 24825630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).