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

C20H12BrN3O5 — CID 3400844

IUPACN-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12BrN3O5/c21-15-9-12(3-7-17(15)25)20-23-16-10-13(4-8-18(16)29-20)22-19(26)11-1-5-14(6-2-11)24(27)28/h1-10,25H,(H,22,26)
InChIKeyOPOTYIWVMBGCSI-UHFFFAOYSA-N
MW454.24 g/mol
LogP5.12
Rot. Bonds4

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

N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide (PubChem CID 3400844) has the molecular formula C20H12BrN3O5 and a molecular weight of 454.24 g/mol. Its IUPAC name is N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
PubChem CID3400844
Molecular FormulaC20H12BrN3O5
Molecular Weight454.24 g/mol
Exact Mass453.00
IUPAC NameN-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12BrN3O5/c21-15-9-12(3-7-17(15)25)20-23-16-10-13(4-8-18(16)29-20)22-19(26)11-1-5-14(6-2-11)24(27)28/h1-10,25H,(H,22,26)
InChIKeyOPOTYIWVMBGCSI-UHFFFAOYSA-N
XLogP5.12
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.24
LogP ≤ 55.12
H-Bond Donors ≤ 52
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

4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
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]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 5118328
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049
N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1097786
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5118550
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 3669235
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23994777
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide (CID 3400844) is N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide is O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The InChIKey is OPOTYIWVMBGCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O5/c21-15-9-12(3-7-17(15)25)20-23-16-10-13(4-8-18(16)29-20)22-19(26)11-1-5-14(6-2-11)24(27)28/h1-10,25H,(H,22,26).
What are the key properties of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide has a molecular weight of 454.24 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 3400844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).