2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile

C11H13N3O3 — CID 84757552

IUPAC2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
SMILESCN(CCO)C(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O3/c1-13(6-7-15)11(8-12)9-2-4-10(5-3-9)14(16)17/h2-5,11,15H,6-7H2,1H3
InChIKeyYAVNVNKVVQYUOJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.08
Rot. Bonds5

About 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile

2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile (PubChem CID 84757552) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
PubChem CID84757552
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
SMILESCN(CCO)C(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O3/c1-13(6-7-15)11(8-12)9-2-4-10(5-3-9)14(16)17/h2-5,11,15H,6-7H2,1H3
InChIKeyYAVNVNKVVQYUOJ-UHFFFAOYSA-N
XLogP1.08
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
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

2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
CID 82041498
2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol
CID 101398529
3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
CID 90851100
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
CID 125115060
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
CID 84747838

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile (CID 84757552) is 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile is CN(CCO)C(C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile?
The InChIKey is YAVNVNKVVQYUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-13(6-7-15)11(8-12)9-2-4-10(5-3-9)14(16)17/h2-5,11,15H,6-7H2,1H3.
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile?
2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile has a molecular weight of 235.24 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 84757552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).