1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol

C18H20N2O10 — CID 91230284

IUPAC1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol
SMILESCOc1cc([N+](=O)[O-])c(C(O)(CO)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O10/c1-27-14-5-10(12(19(23)24)7-16(14)29-3)18(22,9-21)11-6-15(28-2)17(30-4)8-13(11)20(25)26/h5-8,21-22H,9H2,1-4H3
InChIKeyYKSODPZLIYJBJD-UHFFFAOYSA-N
MW424.36 g/mol
LogP1.77
Rot. Bonds9

About 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol

1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol (PubChem CID 91230284) has the molecular formula C18H20N2O10 and a molecular weight of 424.36 g/mol. Its IUPAC name is 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol
PubChem CID91230284
Molecular FormulaC18H20N2O10
Molecular Weight424.36 g/mol
Exact Mass424.11
IUPAC Name1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol
SMILESCOc1cc([N+](=O)[O-])c(C(O)(CO)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O10/c1-27-14-5-10(12(19(23)24)7-16(14)29-3)18(22,9-21)11-6-15(28-2)17(30-4)8-13(11)20(25)26/h5-8,21-22H,9H2,1-4H3
InChIKeyYKSODPZLIYJBJD-UHFFFAOYSA-N
XLogP1.77
TPSA163.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 15360999
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol?
The IUPAC name of 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol (CID 91230284) is 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol.
What is the SMILES notation for 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol?
The canonical SMILES for 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol is COc1cc([N+](=O)[O-])c(C(O)(CO)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol?
The InChIKey is YKSODPZLIYJBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O10/c1-27-14-5-10(12(19(23)24)7-16(14)29-3)18(22,9-21)11-6-15(28-2)17(30-4)8-13(11)20(25)26/h5-8,21-22H,9H2,1-4H3.
What are the key properties of 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol?
1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol has a molecular weight of 424.36 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol is sourced from PubChem (CID 91230284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).