N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide

C21H18N4O3 — CID 7927265

IUPACN-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O3/c1-14-6-9-17(10-7-14)23-24-20-12-15(2)8-11-19(20)22-21(26)16-4-3-5-18(13-16)25(27)28/h3-13H,1-2H3,(H,22,26)/b24-23+
InChIKeyFHOMKXLTHLSIPR-WCWDXBQESA-N
MW374.40 g/mol
LogP5.88
Rot. Bonds5

About N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide

N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide (PubChem CID 7927265) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
PubChem CID7927265
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC NameN-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O3/c1-14-6-9-17(10-7-14)23-24-20-12-15(2)8-11-19(20)22-21(26)16-4-3-5-18(13-16)25(27)28/h3-13H,1-2H3,(H,22,26)/b24-23+
InChIKeyFHOMKXLTHLSIPR-WCWDXBQESA-N
XLogP5.88
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide
CID 2852723
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
5-methyl-2-[[3-(4-nitrophenoxy)benzoyl]amino]benzoate
CID 7038362
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide (CID 7927265) is N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide is Cc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide?
The InChIKey is FHOMKXLTHLSIPR-WCWDXBQESA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-6-9-17(10-7-14)23-24-20-12-15(2)8-11-19(20)22-21(26)16-4-3-5-18(13-16)25(27)28/h3-13H,1-2H3,(H,22,26)/b24-23+.
What are the key properties of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide?
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide has a molecular weight of 374.40 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 7927265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).