ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene

C13H24N2O4 — CID 90851100

IUPACethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
SMILESCC.CN(CCO)CCO.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C5H13NO2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-6(2-4-7)3-5-8;1-2/h1-5H;7-8H,2-5H2,1H3;1-2H3
InChIKeyHYWDRNFTHOLAAY-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.52
Rot. Bonds5

About ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene

ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene (PubChem CID 90851100) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene.

Molecular Properties

Compound Nameethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
PubChem CID90851100
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Nameethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
SMILESCC.CN(CCO)CCO.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C5H13NO2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-6(2-4-7)3-5-8;1-2/h1-5H;7-8H,2-5H2,1H3;1-2H3
InChIKeyHYWDRNFTHOLAAY-UHFFFAOYSA-N
XLogP1.52
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene?
The IUPAC name of ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene (CID 90851100) is ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene.
What is the SMILES notation for ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene?
The canonical SMILES for ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene is CC.CN(CCO)CCO.O=[N+]([O-])c1ccccc1.
What is the InChIKey of ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene?
The InChIKey is HYWDRNFTHOLAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C5H13NO2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-6(2-4-7)3-5-8;1-2/h1-5H;7-8H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene?
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene has a molecular weight of 272.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene is sourced from PubChem (CID 90851100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).