2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile

C15H13N5O2 — CID 143045509

IUPAC2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile
SMILESCc1cc(/N=N/c2c(C)cc([N+](=O)[O-])cc2C#N)ccc1N
InChIInChI=1S/C15H13N5O2/c1-9-5-12(3-4-14(9)17)18-19-15-10(2)6-13(20(21)22)7-11(15)8-16/h3-7H,17H2,1-2H3/b19-18+
InChIKeyOZICHSPZRGTWCS-VHEBQXMUSA-N
MW295.30 g/mol
LogP4.08
Rot. Bonds3

About 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile

2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile (PubChem CID 143045509) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile
PubChem CID143045509
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile
SMILESCc1cc(/N=N/c2c(C)cc([N+](=O)[O-])cc2C#N)ccc1N
InChIInChI=1S/C15H13N5O2/c1-9-5-12(3-4-14(9)17)18-19-15-10(2)6-13(20(21)22)7-11(15)8-16/h3-7H,17H2,1-2H3/b19-18+
InChIKeyOZICHSPZRGTWCS-VHEBQXMUSA-N
XLogP4.08
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile
CID 162602799
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
N-[5-amino-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 71385265
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
CID 163994512
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
2-[2-(2-methyl-4-nitrophenyl)iminohydrazinyl]benzonitrile
CID 4660180
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
6-amino-4-methyl-1-[(4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 4692771
2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile
CID 71326871
2-methyl-3,5-dinitrobenzonitrile
CID 23009745

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile?
The IUPAC name of 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile (CID 143045509) is 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile?
The canonical SMILES for 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile is Cc1cc(/N=N/c2c(C)cc([N+](=O)[O-])cc2C#N)ccc1N.
What is the InChIKey of 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile?
The InChIKey is OZICHSPZRGTWCS-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-9-5-12(3-4-14(9)17)18-19-15-10(2)6-13(20(21)22)7-11(15)8-16/h3-7H,17H2,1-2H3/b19-18+.
What are the key properties of 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile?
2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile has a molecular weight of 295.30 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 143045509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).