2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile

C15H12N2O3 — CID 68788538

IUPAC2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
SMILESCOc1ccc(CC#N)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3/c1-20-15-6-5-11(7-8-16)9-14(15)12-3-2-4-13(10-12)17(18)19/h2-6,9-10H,7H2,1H3
InChIKeyPKEMAJOFXWMRKK-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile

2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile (PubChem CID 68788538) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
PubChem CID68788538
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
SMILESCOc1ccc(CC#N)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3/c1-20-15-6-5-11(7-8-16)9-14(15)12-3-2-4-13(10-12)17(18)19/h2-6,9-10H,7H2,1H3
InChIKeyPKEMAJOFXWMRKK-UHFFFAOYSA-N
XLogP3.34
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.34
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-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile (CID 68788538) is 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile is COc1ccc(CC#N)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile?
The InChIKey is PKEMAJOFXWMRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-20-15-6-5-11(7-8-16)9-14(15)12-3-2-4-13(10-12)17(18)19/h2-6,9-10H,7H2,1H3.
What are the key properties of 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile?
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile is sourced from PubChem (CID 68788538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).