2-(anilinodiazenyl)-5-methoxybenzonitrile

C14H12N4O — CID 50924953

IUPAC2-(anilinodiazenyl)-5-methoxybenzonitrile
SMILESCOc1ccc(/N=N/Nc2ccccc2)c(C#N)c1
InChIInChI=1S/C14H12N4O/c1-19-13-7-8-14(11(9-13)10-15)17-18-16-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,17)
InChIKeyRXRGJHMVOWEJHS-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.68
Rot. Bonds4

About 2-(anilinodiazenyl)-5-methoxybenzonitrile

2-(anilinodiazenyl)-5-methoxybenzonitrile (PubChem CID 50924953) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-(anilinodiazenyl)-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-(anilinodiazenyl)-5-methoxybenzonitrile
PubChem CID50924953
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name2-(anilinodiazenyl)-5-methoxybenzonitrile
SMILESCOc1ccc(/N=N/Nc2ccccc2)c(C#N)c1
InChIInChI=1S/C14H12N4O/c1-19-13-7-8-14(11(9-13)10-15)17-18-16-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,17)
InChIKeyRXRGJHMVOWEJHS-UHFFFAOYSA-N
XLogP3.68
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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-(anilinodiazenyl)-5-methoxybenzonitrile?
The IUPAC name of 2-(anilinodiazenyl)-5-methoxybenzonitrile (CID 50924953) is 2-(anilinodiazenyl)-5-methoxybenzonitrile.
What is the SMILES notation for 2-(anilinodiazenyl)-5-methoxybenzonitrile?
The canonical SMILES for 2-(anilinodiazenyl)-5-methoxybenzonitrile is COc1ccc(/N=N/Nc2ccccc2)c(C#N)c1.
What is the InChIKey of 2-(anilinodiazenyl)-5-methoxybenzonitrile?
The InChIKey is RXRGJHMVOWEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-19-13-7-8-14(11(9-13)10-15)17-18-16-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,17).
What are the key properties of 2-(anilinodiazenyl)-5-methoxybenzonitrile?
2-(anilinodiazenyl)-5-methoxybenzonitrile has a molecular weight of 252.28 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinodiazenyl)-5-methoxybenzonitrile is sourced from PubChem (CID 50924953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).