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

C21H14BrN3O5 — CID 5259179

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1Br
InChIInChI=1S/C21H14BrN3O5/c1-29-18-8-6-12(10-15(18)22)21-24-16-11-13(7-9-19(16)30-21)23-20(26)14-4-2-3-5-17(14)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyPCSMSNOAAHOQPB-UHFFFAOYSA-N
MW468.26 g/mol
LogP5.43
Rot. Bonds5

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

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide (PubChem CID 5259179) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
PubChem CID5259179
Molecular FormulaC21H14BrN3O5
Molecular Weight468.26 g/mol
Exact Mass467.01
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1Br
InChIInChI=1S/C21H14BrN3O5/c1-29-18-8-6-12(10-15(18)22)21-24-16-11-13(7-9-19(16)30-21)23-20(26)14-4-2-3-5-17(14)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyPCSMSNOAAHOQPB-UHFFFAOYSA-N
XLogP5.43
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.26
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 46785895
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 1422331
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 43913529
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 21212589
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1362881
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17104372
2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 2279203
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide (CID 5259179) is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide is COc1ccc(-c2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
The InChIKey is PCSMSNOAAHOQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c1-29-18-8-6-12(10-15(18)22)21-24-16-11-13(7-9-19(16)30-21)23-20(26)14-4-2-3-5-17(14)25(27)28/h2-11H,1H3,(H,23,26).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide has a molecular weight of 468.26 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide is sourced from PubChem (CID 5259179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).