2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile

C10H10N2O4 — CID 116542044

IUPAC2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C10H10N2O4/c1-7(13)9-6-8(12(14)15)2-3-10(9)16-5-4-11/h2-3,6-7,13H,5H2,1H3
InChIKeyYGOYPTXIBGIZAP-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.55
Rot. Bonds4

About 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile

2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile (PubChem CID 116542044) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
PubChem CID116542044
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C10H10N2O4/c1-7(13)9-6-8(12(14)15)2-3-10(9)16-5-4-11/h2-3,6-7,13H,5H2,1H3
InChIKeyYGOYPTXIBGIZAP-UHFFFAOYSA-N
XLogP1.55
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.55
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

1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
CID 104929606
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
CID 106726363
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
CID 104890441

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile?
The IUPAC name of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile (CID 116542044) is 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile?
The canonical SMILES for 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile is CC(O)c1cc([N+](=O)[O-])ccc1OCC#N.
What is the InChIKey of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile?
The InChIKey is YGOYPTXIBGIZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7(13)9-6-8(12(14)15)2-3-10(9)16-5-4-11/h2-3,6-7,13H,5H2,1H3.
What are the key properties of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile?
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile has a molecular weight of 222.20 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile is sourced from PubChem (CID 116542044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).