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

C20H11BrClN3O4 — CID 1361481

IUPACN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H11BrClN3O4/c21-12-3-1-2-11(8-12)20-24-17-9-13(4-7-18(17)29-20)23-19(26)15-10-14(25(27)28)5-6-16(15)22/h1-10H,(H,23,26)
InChIKeyIJLBUXAAVKJOMD-UHFFFAOYSA-N
MW472.68 g/mol
LogP6.07
Rot. Bonds4

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

N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide (PubChem CID 1361481) has the molecular formula C20H11BrClN3O4 and a molecular weight of 472.68 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
PubChem CID1361481
Molecular FormulaC20H11BrClN3O4
Molecular Weight472.68 g/mol
Exact Mass470.96
IUPAC NameN-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H11BrClN3O4/c21-12-3-1-2-11(8-12)20-24-17-9-13(4-7-18(17)29-20)23-19(26)15-10-14(25(27)28)5-6-16(15)22/h1-10H,(H,23,26)
InChIKeyIJLBUXAAVKJOMD-UHFFFAOYSA-N
XLogP6.07
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 56.07
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'}

Analyze N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
2-chloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23819434
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
5-bromo-2-chloro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 1108422
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2718775
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1248754
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
CID 39380150
2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 21214911
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117249
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide (CID 1361481) is N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide is O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide?
The InChIKey is IJLBUXAAVKJOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClN3O4/c21-12-3-1-2-11(8-12)20-24-17-9-13(4-7-18(17)29-20)23-19(26)15-10-14(25(27)28)5-6-16(15)22/h1-10H,(H,23,26).
What are the key properties of N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide?
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide has a molecular weight of 472.68 g/mol, XLogP of 6.07, 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]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 1361481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).