1-phenylethyl nitrite

C8H9NO2 — CID 18989891

IUPAC1-phenylethyl nitrite
SMILESCC(ON=O)c1ccccc1
InChIInChI=1S/C8H9NO2/c1-7(11-9-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyYIHYSPHLIOTYAG-UHFFFAOYSA-N
MW151.16 g/mol
LogP2.45
Rot. Bonds3

About 1-phenylethyl nitrite

1-phenylethyl nitrite (PubChem CID 18989891) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-phenylethyl nitrite.

Molecular Properties

Compound Name1-phenylethyl nitrite
PubChem CID18989891
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-phenylethyl nitrite
SMILESCC(ON=O)c1ccccc1
InChIInChI=1S/C8H9NO2/c1-7(11-9-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyYIHYSPHLIOTYAG-UHFFFAOYSA-N
XLogP2.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-phenylethyl] formate
CID 76963066
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
CID 18352407
1-(2,3-dimethylbutan-2-yloxy)ethylbenzene
CID 154695390
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
trimethyl(1-phenylethoxy)silane
CID 519015
1-(disulfanyloxy)ethylbenzene
CID 139459005
1-phenylethyl benzoate
CID 174857426
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
methyl(1-phenylethoxy)phosphinic acid
CID 154330211
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-(chloromethoxy)ethylbenzene
CID 13140582

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl nitrite?
The IUPAC name of 1-phenylethyl nitrite (CID 18989891) is 1-phenylethyl nitrite.
What is the SMILES notation for 1-phenylethyl nitrite?
The canonical SMILES for 1-phenylethyl nitrite is CC(ON=O)c1ccccc1.
What is the InChIKey of 1-phenylethyl nitrite?
The InChIKey is YIHYSPHLIOTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-7(11-9-10)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-phenylethyl nitrite?
1-phenylethyl nitrite has a molecular weight of 151.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl nitrite is sourced from PubChem (CID 18989891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).