N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide

C20H11ClIN3O4 — CID 23994777

IUPACN-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11ClIN3O4/c21-16-7-3-12(22)9-15(16)20-24-17-10-13(4-8-18(17)29-20)23-19(26)11-1-5-14(6-2-11)25(27)28/h1-10H,(H,23,26)
InChIKeyAVLZTVJOSVDYAB-UHFFFAOYSA-N
MW519.68 g/mol
LogP5.91
Rot. Bonds4

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

N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide (PubChem CID 23994777) has the molecular formula C20H11ClIN3O4 and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
PubChem CID23994777
Molecular FormulaC20H11ClIN3O4
Molecular Weight519.68 g/mol
Exact Mass518.95
IUPAC NameN-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11ClIN3O4/c21-16-7-3-12(22)9-15(16)20-24-17-10-13(4-8-18(17)29-20)23-19(26)11-1-5-14(6-2-11)25(27)28/h1-10H,(H,23,26)
InChIKeyAVLZTVJOSVDYAB-UHFFFAOYSA-N
XLogP5.91
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3516589
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 23883701
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 3669235
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327
4-tert-butyl-N-[2-(2-chloro-5-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 58985881
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 43914043
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 3400844
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 23739200
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 23939099
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 43914063

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide (CID 23994777) is N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide is O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The InChIKey is AVLZTVJOSVDYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClIN3O4/c21-16-7-3-12(22)9-15(16)20-24-17-10-13(4-8-18(17)29-20)23-19(26)11-1-5-14(6-2-11)25(27)28/h1-10H,(H,23,26).
What are the key properties of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide has a molecular weight of 519.68 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 23994777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).