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

C21H15N3O4 — CID 2281557

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4/c1-13-16(5-4-7-18(13)24(26)27)20(25)22-15-11-9-14(10-12-15)21-23-17-6-2-3-8-19(17)28-21/h2-12H,1H3,(H,22,25)
InChIKeyNLJRQOWEAKSHJN-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.96
Rot. Bonds4

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

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 2281557) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID2281557
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4/c1-13-16(5-4-7-18(13)24(26)27)20(25)22-15-11-9-14(10-12-15)21-23-17-6-2-3-8-19(17)28-21/h2-12H,1H3,(H,22,25)
InChIKeyNLJRQOWEAKSHJN-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

2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 2279203
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
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17018305
2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2905162
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 1371953
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727476
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
2-methyl-3-nitro-N-quinolin-3-ylbenzamide
CID 4079471

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide (CID 2281557) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is NLJRQOWEAKSHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-13-16(5-4-7-18(13)24(26)27)20(25)22-15-11-9-14(10-12-15)21-23-17-6-2-3-8-19(17)28-21/h2-12H,1H3,(H,22,25).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-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-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 2281557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).