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

C21H14N4O6 — CID 5049639

IUPAC2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H14N4O6/c1-12-14(6-4-8-18(12)25(29)30)20(26)22-16-7-3-2-5-15(16)21-23-17-10-9-13(24(27)28)11-19(17)31-21/h2-11H,1H3,(H,22,26)
InChIKeyDFFGKARZVFZQNG-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.87
Rot. Bonds5

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

2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 5049639) has the molecular formula C21H14N4O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID5049639
Molecular FormulaC21H14N4O6
Molecular Weight418.37 g/mol
Exact Mass418.09
IUPAC Name2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H14N4O6/c1-12-14(6-4-8-18(12)25(29)30)20(26)22-16-7-3-2-5-15(16)21-23-17-10-9-13(24(27)28)11-19(17)31-21/h2-11H,1H3,(H,22,26)
InChIKeyDFFGKARZVFZQNG-UHFFFAOYSA-N
XLogP4.87
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.87
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

3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
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
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1362881
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
2-methyl-3-nitro-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330120
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
2-methyl-3-nitro-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330128
N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide
CID 4524647

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 5049639) is 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is Cc1c(C(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is DFFGKARZVFZQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O6/c1-12-14(6-4-8-18(12)25(29)30)20(26)22-16-7-3-2-5-15(16)21-23-17-10-9-13(24(27)28)11-19(17)31-21/h2-11H,1H3,(H,22,26).
What are the key properties of 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide?
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 418.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 5049639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).