2,5-bis(4-methylphenyl)-4-nitrosoaniline

C20H18N2O — CID 163696551

IUPAC2,5-bis(4-methylphenyl)-4-nitrosoaniline
SMILESCc1ccc(-c2cc(N=O)c(-c3ccc(C)cc3)cc2N)cc1
InChIInChI=1S/C20H18N2O/c1-13-3-7-15(8-4-13)17-12-20(22-23)18(11-19(17)21)16-9-5-14(2)6-10-16/h3-12H,21H2,1-2H3
InChIKeyJXLKARZZERAITM-UHFFFAOYSA-N
MW302.38 g/mol
LogP5.62
Rot. Bonds3

About 2,5-bis(4-methylphenyl)-4-nitrosoaniline

2,5-bis(4-methylphenyl)-4-nitrosoaniline (PubChem CID 163696551) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2,5-bis(4-methylphenyl)-4-nitrosoaniline.

Molecular Properties

Compound Name2,5-bis(4-methylphenyl)-4-nitrosoaniline
PubChem CID163696551
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name2,5-bis(4-methylphenyl)-4-nitrosoaniline
SMILESCc1ccc(-c2cc(N=O)c(-c3ccc(C)cc3)cc2N)cc1
InChIInChI=1S/C20H18N2O/c1-13-3-7-15(8-4-13)17-12-20(22-23)18(11-19(17)21)16-9-5-14(2)6-10-16/h3-12H,21H2,1-2H3
InChIKeyJXLKARZZERAITM-UHFFFAOYSA-N
XLogP5.62
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-methylphenyl)-4-nitrosoaniline?
The IUPAC name of 2,5-bis(4-methylphenyl)-4-nitrosoaniline (CID 163696551) is 2,5-bis(4-methylphenyl)-4-nitrosoaniline.
What is the SMILES notation for 2,5-bis(4-methylphenyl)-4-nitrosoaniline?
The canonical SMILES for 2,5-bis(4-methylphenyl)-4-nitrosoaniline is Cc1ccc(-c2cc(N=O)c(-c3ccc(C)cc3)cc2N)cc1.
What is the InChIKey of 2,5-bis(4-methylphenyl)-4-nitrosoaniline?
The InChIKey is JXLKARZZERAITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-13-3-7-15(8-4-13)17-12-20(22-23)18(11-19(17)21)16-9-5-14(2)6-10-16/h3-12H,21H2,1-2H3.
What are the key properties of 2,5-bis(4-methylphenyl)-4-nitrosoaniline?
2,5-bis(4-methylphenyl)-4-nitrosoaniline has a molecular weight of 302.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methylphenyl)-4-nitrosoaniline is sourced from PubChem (CID 163696551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).