2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile

C16H12N2O3 — CID 68789520

IUPAC2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile
SMILESN#CCOc1cccc(C=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O3/c17-11-12-21-15-8-4-7-14(16(15)18(19)20)10-9-13-5-2-1-3-6-13/h1-10H,12H2
InChIKeyKDQAIAPBWSAHRU-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile

2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile (PubChem CID 68789520) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile
PubChem CID68789520
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile
SMILESN#CCOc1cccc(C=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O3/c17-11-12-21-15-8-4-7-14(16(15)18(19)20)10-9-13-5-2-1-3-6-13/h1-10H,12H2
InChIKeyKDQAIAPBWSAHRU-UHFFFAOYSA-N
XLogP3.67
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile (CID 68789520) is 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile is N#CCOc1cccc(C=Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile?
The InChIKey is KDQAIAPBWSAHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-11-12-21-15-8-4-7-14(16(15)18(19)20)10-9-13-5-2-1-3-6-13/h1-10H,12H2.
What are the key properties of 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile?
2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile has a molecular weight of 280.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-3-(2-phenylethenyl)phenoxy]acetonitrile is sourced from PubChem (CID 68789520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).