N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide

C20H13ClN4O4 — CID 70868027

IUPACN-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide
SMILESO=C(Nc1nc2cc(Cl)ccc2o1)c1ccccc1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O4/c21-12-5-10-18-17(11-12)23-20(29-18)24-19(26)15-3-1-2-4-16(15)22-13-6-8-14(9-7-13)25(27)28/h1-11,22H,(H,23,24,26)
InChIKeyAXLFSVXNUGBIKK-UHFFFAOYSA-N
MW408.80 g/mol
LogP5.39
Rot. Bonds5

About N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide

N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide (PubChem CID 70868027) has the molecular formula C20H13ClN4O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide
PubChem CID70868027
Molecular FormulaC20H13ClN4O4
Molecular Weight408.80 g/mol
Exact Mass408.06
IUPAC NameN-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide
SMILESO=C(Nc1nc2cc(Cl)ccc2o1)c1ccccc1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O4/c21-12-5-10-18-17(11-12)23-20(29-18)24-19(26)15-3-1-2-4-16(15)22-13-6-8-14(9-7-13)25(27)28/h1-11,22H,(H,23,24,26)
InChIKeyAXLFSVXNUGBIKK-UHFFFAOYSA-N
XLogP5.39
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.80
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide?
The IUPAC name of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide (CID 70868027) is N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide.
What is the SMILES notation for N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide?
The canonical SMILES for N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide is O=C(Nc1nc2cc(Cl)ccc2o1)c1ccccc1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide?
The InChIKey is AXLFSVXNUGBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O4/c21-12-5-10-18-17(11-12)23-20(29-18)24-19(26)15-3-1-2-4-16(15)22-13-6-8-14(9-7-13)25(27)28/h1-11,22H,(H,23,24,26).
What are the key properties of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide?
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide has a molecular weight of 408.80 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide is sourced from PubChem (CID 70868027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).