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

C16H12N2O8 — CID 3126152

IUPAC1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O8/c1-25-13-5-3-9(7-11(13)17(21)22)15(19)16(20)10-4-6-14(26-2)12(8-10)18(23)24/h3-8H,1-2H3
InChIKeyQXCBKMMPXQYFNB-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.59
Rot. Bonds7

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

1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione (PubChem CID 3126152) has the molecular formula C16H12N2O8 and a molecular weight of 360.28 g/mol. Its IUPAC name is 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
PubChem CID3126152
Molecular FormulaC16H12N2O8
Molecular Weight360.28 g/mol
Exact Mass360.06
IUPAC Name1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O8/c1-25-13-5-3-9(7-11(13)17(21)22)15(19)16(20)10-4-6-14(26-2)12(8-10)18(23)24/h3-8H,1-2H3
InChIKeyQXCBKMMPXQYFNB-UHFFFAOYSA-N
XLogP2.59
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
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

2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
(Z)-3-(4-methoxy-3-nitrophenyl)-2-methylbut-2-enal
CID 176672805
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid
CID 170836346
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione (CID 3126152) is 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione?
The InChIKey is QXCBKMMPXQYFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8/c1-25-13-5-3-9(7-11(13)17(21)22)15(19)16(20)10-4-6-14(26-2)12(8-10)18(23)24/h3-8H,1-2H3.
What are the key properties of 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione?
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione has a molecular weight of 360.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 3126152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).