2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide

C22H17N3O4 — CID 2279203

IUPAC2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
SMILESCc1cccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)c1
InChIInChI=1S/C22H17N3O4/c1-13-5-3-6-15(11-13)22-24-18-12-16(9-10-20(18)29-22)23-21(26)17-7-4-8-19(14(17)2)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyBUPDKZHVZGILSM-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.27
Rot. Bonds4

About 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide

2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide (PubChem CID 2279203) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
PubChem CID2279203
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
SMILESCc1cccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)c1
InChIInChI=1S/C22H17N3O4/c1-13-5-3-6-15(11-13)22-24-18-12-16(9-10-20(18)29-22)23-21(26)17-7-4-8-19(14(17)2)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyBUPDKZHVZGILSM-UHFFFAOYSA-N
XLogP5.27
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.27
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-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1363321
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1362881
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
2-chloro-4-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23771066
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1326830
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1346154
N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3407771
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1248754
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide
CID 2192684
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 1422331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide (CID 2279203) is 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide is Cc1cccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)c1.
What is the InChIKey of 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
The InChIKey is BUPDKZHVZGILSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-5-3-6-15(11-13)22-24-18-12-16(9-10-20(18)29-22)23-21(26)17-7-4-8-19(14(17)2)25(27)28/h3-12H,1-2H3,(H,23,26).
What are the key properties of 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide has a molecular weight of 387.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 2279203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).