2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol

C14H20N2O7 — CID 2865127

IUPAC2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(NC2OC(C)C(O)C(O)C2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O7/c1-3-22-8-4-5-9(10(6-8)16(20)21)15-14-13(19)12(18)11(17)7(2)23-14/h4-7,11-15,17-19H,3H2,1-2H3
InChIKeyJZIXSJLUBHNHOB-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.23
Rot. Bonds5

About 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol

2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol (PubChem CID 2865127) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol
PubChem CID2865127
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(NC2OC(C)C(O)C(O)C2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O7/c1-3-22-8-4-5-9(10(6-8)16(20)21)15-14-13(19)12(18)11(17)7(2)23-14/h4-7,11-15,17-19H,3H2,1-2H3
InChIKeyJZIXSJLUBHNHOB-UHFFFAOYSA-N
XLogP0.23
TPSA134.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol (CID 2865127) is 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol is CCOc1ccc(NC2OC(C)C(O)C(O)C2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The InChIKey is JZIXSJLUBHNHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7/c1-3-22-8-4-5-9(10(6-8)16(20)21)15-14-13(19)12(18)11(17)7(2)23-14/h4-7,11-15,17-19H,3H2,1-2H3.
What are the key properties of 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol?
2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol has a molecular weight of 328.32 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-nitroanilino)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 2865127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).