2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile

C15H12N2O3 — CID 10989263

IUPAC2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile
SMILESN#CCc1c(OCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c16-10-9-13-14(17(18)19)7-4-8-15(13)20-11-12-5-2-1-3-6-12/h1-8H,9,11H2
InChIKeyPZQWVDWHYKSYDC-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.24
Rot. Bonds5

About 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile

2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile (PubChem CID 10989263) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile
PubChem CID10989263
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile
SMILESN#CCc1c(OCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c16-10-9-13-14(17(18)19)7-4-8-15(13)20-11-12-5-2-1-3-6-12/h1-8H,9,11H2
InChIKeyPZQWVDWHYKSYDC-UHFFFAOYSA-N
XLogP3.24
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile (CID 10989263) is 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile is N#CCc1c(OCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile?
The InChIKey is PZQWVDWHYKSYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c16-10-9-13-14(17(18)19)7-4-8-15(13)20-11-12-5-2-1-3-6-12/h1-8H,9,11H2.
What are the key properties of 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile?
2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-6-phenylmethoxyphenyl)acetonitrile is sourced from PubChem (CID 10989263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).