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

C20H12N4O6 — CID 3646590

IUPAC4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12N4O6/c25-19(12-5-7-13(8-6-12)23(26)27)21-16-4-2-1-3-15(16)20-22-17-10-9-14(24(28)29)11-18(17)30-20/h1-11H,(H,21,25)
InChIKeyVKJLSYPLICGOJP-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.56
Rot. Bonds5

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

4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 3646590) has the molecular formula C20H12N4O6 and a molecular weight of 404.34 g/mol. Its IUPAC name is 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID3646590
Molecular FormulaC20H12N4O6
Molecular Weight404.34 g/mol
Exact Mass404.08
IUPAC Name4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12N4O6/c25-19(12-5-7-13(8-6-12)23(26)27)21-16-4-2-1-3-15(16)20-22-17-10-9-14(24(28)29)11-18(17)30-20/h1-11H,(H,21,25)
InChIKeyVKJLSYPLICGOJP-UHFFFAOYSA-N
XLogP4.56
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3646592
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
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
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 1340129
N-[2-(1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 23879270
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 3646590) is 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is O=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is VKJLSYPLICGOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O6/c25-19(12-5-7-13(8-6-12)23(26)27)21-16-4-2-1-3-15(16)20-22-17-10-9-14(24(28)29)11-18(17)30-20/h1-11H,(H,21,25).
What are the key properties of 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 404.34 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 3646590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).