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

C19H11BrN4O4 — CID 1422331

IUPACN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H11BrN4O4/c20-12-7-11(9-21-10-12)19-23-15-8-13(5-6-17(15)28-19)22-18(25)14-3-1-2-4-16(14)24(26)27/h1-10H,(H,22,25)
InChIKeyRZZBXENXRJLURZ-UHFFFAOYSA-N
MW439.23 g/mol
LogP4.81
Rot. Bonds4

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

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide (PubChem CID 1422331) has the molecular formula C19H11BrN4O4 and a molecular weight of 439.23 g/mol. Its IUPAC name is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
PubChem CID1422331
Molecular FormulaC19H11BrN4O4
Molecular Weight439.23 g/mol
Exact Mass438.00
IUPAC NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H11BrN4O4/c20-12-7-11(9-21-10-12)19-23-15-8-13(5-6-17(15)28-19)22-18(25)14-3-1-2-4-16(14)24(26)27/h1-10H,(H,22,25)
InChIKeyRZZBXENXRJLURZ-UHFFFAOYSA-N
XLogP4.81
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 54.81
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-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 1397326
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-iodobenzamide
CID 3875372
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]benzamide
CID 2984861
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316683
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117249
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 1256505
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 3736722
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-chloro-2-methoxybenzamide
CID 1395588
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1362881
2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1326830
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-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide (CID 1422331) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide is O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
The InChIKey is RZZBXENXRJLURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN4O4/c20-12-7-11(9-21-10-12)19-23-15-8-13(5-6-17(15)28-19)22-18(25)14-3-1-2-4-16(14)24(26)27/h1-10H,(H,22,25).
What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide?
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide has a molecular weight of 439.23 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide is sourced from PubChem (CID 1422331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).