N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide

C21H15N3O4 — CID 3364996

IUPACN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
SMILESCc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H15N3O4/c1-13-16(21-23-18-6-2-3-8-19(18)28-21)5-4-7-17(13)22-20(25)14-9-11-15(12-10-14)24(26)27/h2-12H,1H3,(H,22,25)
InChIKeyQNLJOGQPUUKCJP-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.96
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide (PubChem CID 3364996) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
PubChem CID3364996
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
SMILESCc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H15N3O4/c1-13-16(21-23-18-6-2-3-8-19(18)28-21)5-4-7-17(13)22-20(25)14-9-11-15(12-10-14)24(26)27/h2-12H,1H3,(H,22,25)
InChIKeyQNLJOGQPUUKCJP-UHFFFAOYSA-N
XLogP4.96
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.96
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

N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 1340129
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide
CID 1215864
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945774
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]carbamothioyl]benzamide
CID 1018550
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
methyl 4-[[2-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]benzoate
CID 23934647
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185237
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide (CID 3364996) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide is Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide?
The InChIKey is QNLJOGQPUUKCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-13-16(21-23-18-6-2-3-8-19(18)28-21)5-4-7-17(13)22-20(25)14-9-11-15(12-10-14)24(26)27/h2-12H,1H3,(H,22,25).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide?
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide has a molecular weight of 373.37 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 3364996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).