N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide

C21H14BrN3O4 — CID 1362881

IUPACN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrN3O4/c1-12-14(6-4-8-18(12)25(27)28)20(26)23-13-9-10-19-17(11-13)24-21(29-19)15-5-2-3-7-16(15)22/h2-11H,1H3,(H,23,26)
InChIKeyDIYFOEZTJSKZTH-UHFFFAOYSA-N
MW452.26 g/mol
LogP5.73
Rot. Bonds4

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

N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide (PubChem CID 1362881) has the molecular formula C21H14BrN3O4 and a molecular weight of 452.26 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
PubChem CID1362881
Molecular FormulaC21H14BrN3O4
Molecular Weight452.26 g/mol
Exact Mass451.02
IUPAC NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrN3O4/c1-12-14(6-4-8-18(12)25(27)28)20(26)23-13-9-10-19-17(11-13)24-21(29-19)15-5-2-3-7-16(15)22/h2-11H,1H3,(H,23,26)
InChIKeyDIYFOEZTJSKZTH-UHFFFAOYSA-N
XLogP5.73
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 55.73
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'}

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Related Compounds

2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 2279203
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1346154
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1363321
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 3120651
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 1048657
2-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1322845
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
CID 135670461
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 1422331
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 17117177
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide (CID 1362881) is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is DIYFOEZTJSKZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O4/c1-12-14(6-4-8-18(12)25(27)28)20(26)23-13-9-10-19-17(11-13)24-21(29-19)15-5-2-3-7-16(15)22/h2-11H,1H3,(H,23,26).
What are the key properties of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 452.26 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1362881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).