3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide

C20H11N5O8 — CID 5048093

IUPAC3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H11N5O8/c26-19(11-7-13(24(29)30)9-14(8-11)25(31)32)21-16-4-2-1-3-15(16)20-22-17-6-5-12(23(27)28)10-18(17)33-20/h1-10H,(H,21,26)
InChIKeyHRDFWVYMBYQBAZ-UHFFFAOYSA-N
MW449.34 g/mol
LogP4.47
Rot. Bonds6

About 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide

3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 5048093) has the molecular formula C20H11N5O8 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID5048093
Molecular FormulaC20H11N5O8
Molecular Weight449.34 g/mol
Exact Mass449.06
IUPAC Name3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H11N5O8/c26-19(11-7-13(24(29)30)9-14(8-11)25(31)32)21-16-4-2-1-3-15(16)20-22-17-6-5-12(23(27)28)10-18(17)33-20/h1-10H,(H,21,26)
InChIKeyHRDFWVYMBYQBAZ-UHFFFAOYSA-N
XLogP4.47
TPSA184.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
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
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
CID 4096409
N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide
CID 4524647
2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 4177914
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 5048093) is 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is O=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is HRDFWVYMBYQBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N5O8/c26-19(11-7-13(24(29)30)9-14(8-11)25(31)32)21-16-4-2-1-3-15(16)20-22-17-6-5-12(23(27)28)10-18(17)33-20/h1-10H,(H,21,26).
What are the key properties of 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 449.34 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 5048093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).