2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol

C12H18N4O6 — CID 3107690

IUPAC2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol
SMILESCN(CCO)c1cc(N(C)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6/c1-13(3-5-17)9-7-10(14(2)4-6-18)12(16(21)22)8-11(9)15(19)20/h7-8,17-18H,3-6H2,1-2H3
InChIKeyKHXVXFODCWADCW-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.36
Rot. Bonds8

About 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol

2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol (PubChem CID 3107690) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol.

Molecular Properties

Compound Name2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol
PubChem CID3107690
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol
SMILESCN(CCO)c1cc(N(C)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6/c1-13(3-5-17)9-7-10(14(2)4-6-18)12(16(21)22)8-11(9)15(19)20/h7-8,17-18H,3-6H2,1-2H3
InChIKeyKHXVXFODCWADCW-UHFFFAOYSA-N
XLogP0.36
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol?
The IUPAC name of 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol (CID 3107690) is 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol.
What is the SMILES notation for 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol?
The canonical SMILES for 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol is CN(CCO)c1cc(N(C)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol?
The InChIKey is KHXVXFODCWADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-13(3-5-17)9-7-10(14(2)4-6-18)12(16(21)22)8-11(9)15(19)20/h7-8,17-18H,3-6H2,1-2H3.
What are the key properties of 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol?
2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol has a molecular weight of 314.30 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol is sourced from PubChem (CID 3107690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).