(2-nitro-1-phenylethyl) nitrite

C8H8N2O4 — CID 163739993

IUPAC(2-nitro-1-phenylethyl) nitrite
SMILESO=NOC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2O4/c11-9-14-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyLGYAEMYQHHPTDH-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.70
Rot. Bonds5

About (2-nitro-1-phenylethyl) nitrite

(2-nitro-1-phenylethyl) nitrite (PubChem CID 163739993) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (2-nitro-1-phenylethyl) nitrite.

Molecular Properties

Compound Name(2-nitro-1-phenylethyl) nitrite
PubChem CID163739993
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(2-nitro-1-phenylethyl) nitrite
SMILESO=NOC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2O4/c11-9-14-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyLGYAEMYQHHPTDH-UHFFFAOYSA-N
XLogP1.70
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.70
H-Bond Donors ≤ 50
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-nitro-1-phenylethyl) formate
CID 57260888
(2-nitro-1-phenylethyl)benzene
CID 11521460
(2-nitro-1-prop-2-ynoxyethyl)benzene
CID 10998150
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
CID 134833437
CID 134833437
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122
[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-phenylethyl) nitrite?
The IUPAC name of (2-nitro-1-phenylethyl) nitrite (CID 163739993) is (2-nitro-1-phenylethyl) nitrite.
What is the SMILES notation for (2-nitro-1-phenylethyl) nitrite?
The canonical SMILES for (2-nitro-1-phenylethyl) nitrite is O=NOC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylethyl) nitrite?
The InChIKey is LGYAEMYQHHPTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-9-14-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of (2-nitro-1-phenylethyl) nitrite?
(2-nitro-1-phenylethyl) nitrite has a molecular weight of 196.16 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylethyl) nitrite is sourced from PubChem (CID 163739993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).