2-(2-nitrophenyl)acetonitrile

C8H6N2O2 — CID 11888

IUPAC2-(2-nitrophenyl)acetonitrile
SMILESN#CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
InChIKeyYPRFCQAWSNWRLM-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.66
Rot. Bonds2

About 2-(2-nitrophenyl)acetonitrile

2-(2-nitrophenyl)acetonitrile (PubChem CID 11888) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-(2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-nitrophenyl)acetonitrile
PubChem CID11888
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name2-(2-nitrophenyl)acetonitrile
SMILESN#CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
InChIKeyYPRFCQAWSNWRLM-UHFFFAOYSA-N
XLogP1.66
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2-nitrophenyl)acetonitrile (CID 11888) is 2-(2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2-nitrophenyl)acetonitrile is N#CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)acetonitrile?
The InChIKey is YPRFCQAWSNWRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2.
What are the key properties of 2-(2-nitrophenyl)acetonitrile?
2-(2-nitrophenyl)acetonitrile has a molecular weight of 162.15 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)acetonitrile is sourced from PubChem (CID 11888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).