4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide

C20H12ClN3O4 — CID 4168190

IUPAC4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClN3O4/c21-13-7-5-12(6-8-13)19(25)22-16-4-2-1-3-15(16)20-23-17-10-9-14(24(26)27)11-18(17)28-20/h1-11H,(H,22,25)
InChIKeyHHEMFAUBKXHWIG-UHFFFAOYSA-N
MW393.79 g/mol
LogP5.31
Rot. Bonds4

About 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide

4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 4168190) has the molecular formula C20H12ClN3O4 and a molecular weight of 393.79 g/mol. Its IUPAC name is 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID4168190
Molecular FormulaC20H12ClN3O4
Molecular Weight393.79 g/mol
Exact Mass393.05
IUPAC Name4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClN3O4/c21-13-7-5-12(6-8-13)19(25)22-16-4-2-1-3-15(16)20-23-17-10-9-14(24(26)27)11-18(17)28-20/h1-11H,(H,22,25)
InChIKeyHHEMFAUBKXHWIG-UHFFFAOYSA-N
XLogP5.31
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.79
LogP ≤ 55.31
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'}

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Related Compounds

4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3646592
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4058209
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 4533523
4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
CID 4096409
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084
2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 4177914
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 3669235

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 4168190) is 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is O=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is HHEMFAUBKXHWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O4/c21-13-7-5-12(6-8-13)19(25)22-16-4-2-1-3-15(16)20-23-17-10-9-14(24(26)27)11-18(17)28-20/h1-11H,(H,22,25).
What are the key properties of 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 393.79 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 4168190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).