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

C21H14BrN3O4 — CID 1248754

IUPACN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrN3O4/c1-12-5-6-13(10-18(12)25(27)28)20(26)23-16-7-8-19-17(11-16)24-21(29-19)14-3-2-4-15(22)9-14/h2-11H,1H3,(H,23,26)
InChIKeyBJFDQPDUPOYSKY-UHFFFAOYSA-N
MW452.26 g/mol
LogP5.73
Rot. Bonds4

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

N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide (PubChem CID 1248754) has the molecular formula C21H14BrN3O4 and a molecular weight of 452.26 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
PubChem CID1248754
Molecular FormulaC21H14BrN3O4
Molecular Weight452.26 g/mol
Exact Mass451.02
IUPAC NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrN3O4/c1-12-5-6-13(10-18(12)25(27)28)20(26)23-16-7-8-19-17(11-16)24-21(29-19)14-3-2-4-15(22)9-14/h2-11H,1H3,(H,23,26)
InChIKeyBJFDQPDUPOYSKY-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

N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1097786
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 3120651
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 23883701
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide (CID 1248754) is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is BJFDQPDUPOYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O4/c1-12-5-6-13(10-18(12)25(27)28)20(26)23-16-7-8-19-17(11-16)24-21(29-19)14-3-2-4-15(22)9-14/h2-11H,1H3,(H,23,26).
What are the key properties of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide?
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-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-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1248754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).