N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide

C22H16BrN3O4 — CID 1097786

IUPACN-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)cc1Br
InChIInChI=1S/C22H16BrN3O4/c1-12-3-4-15(10-17(12)23)22-25-18-11-16(6-8-20(18)30-22)24-21(27)14-5-7-19(26(28)29)13(2)9-14/h3-11H,1-2H3,(H,24,27)
InChIKeyOWLNADBIIXXLIP-UHFFFAOYSA-N
MW466.29 g/mol
LogP6.03
Rot. Bonds4

About N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide

N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (PubChem CID 1097786) has the molecular formula C22H16BrN3O4 and a molecular weight of 466.29 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
PubChem CID1097786
Molecular FormulaC22H16BrN3O4
Molecular Weight466.29 g/mol
Exact Mass465.03
IUPAC NameN-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)cc1Br
InChIInChI=1S/C22H16BrN3O4/c1-12-3-4-15(10-17(12)23)22-25-18-11-16(6-8-20(18)30-22)24-21(27)14-5-7-19(26(28)29)13(2)9-14/h3-11H,1-2H3,(H,24,27)
InChIKeyOWLNADBIIXXLIP-UHFFFAOYSA-N
XLogP6.03
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 3120651
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1248754
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 23883701
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 3400844
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117211

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (CID 1097786) is N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is Cc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is OWLNADBIIXXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O4/c1-12-3-4-15(10-17(12)23)22-25-18-11-16(6-8-20(18)30-22)24-21(27)14-5-7-19(26(28)29)13(2)9-14/h3-11H,1-2H3,(H,24,27).
What are the key properties of N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 466.29 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 1097786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).