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

C21H15N3O4 — CID 1068351

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4/c1-13-11-14(9-10-18(13)24(26)27)20(25)22-16-6-4-5-15(12-16)21-23-17-7-2-3-8-19(17)28-21/h2-12H,1H3,(H,22,25)
InChIKeyJBTMASYUZXYOFG-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.96
Rot. Bonds4

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

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 1068351) 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)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID1068351
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4/c1-13-11-14(9-10-18(13)24(26)27)20(25)22-16-6-4-5-15(12-16)21-23-17-7-2-3-8-19(17)28-21/h2-12H,1H3,(H,22,25)
InChIKeyJBTMASYUZXYOFG-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-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1097786
3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 1364333
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1248754
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
CID 7565162
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 23937936
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 41148596
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 3120651
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 7565654
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3970045

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide (CID 1068351) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is JBTMASYUZXYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-13-11-14(9-10-18(13)24(26)27)20(25)22-16-6-4-5-15(12-16)21-23-17-7-2-3-8-19(17)28-21/h2-12H,1H3,(H,22,25).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-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)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 1068351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).