2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide

C17H11Cl2N3O4 — CID 84552907

IUPAC2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1coc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H11Cl2N3O4/c1-9-2-4-11(22(24)25)7-14(9)20-16(23)15-8-26-17(21-15)10-3-5-12(18)13(19)6-10/h2-8H,1H3,(H,20,23)
InChIKeyKKDSZDQAMBTFCN-UHFFFAOYSA-N
MW392.20 g/mol
LogP5.12
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide

2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 84552907) has the molecular formula C17H11Cl2N3O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide
PubChem CID84552907
Molecular FormulaC17H11Cl2N3O4
Molecular Weight392.20 g/mol
Exact Mass391.01
IUPAC Name2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1coc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H11Cl2N3O4/c1-9-2-4-11(22(24)25)7-14(9)20-16(23)15-8-26-17(21-15)10-3-5-12(18)13(19)6-10/h2-8H,1H3,(H,20,23)
InChIKeyKKDSZDQAMBTFCN-UHFFFAOYSA-N
XLogP5.12
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.20
LogP ≤ 55.12
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-(3,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 84552904
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dichlorophenyl)-1,3-oxazole-4-carboxamide
CID 84552905
N-(2-cyanophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazole-4-carboxamide
CID 84552909
2-(3,4-dichlorophenyl)-N-(3-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 84553164
3-bromo-4-chloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 103841659
2-(3,4-dichlorophenyl)-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 84552918
N-(2-chloro-5-nitrophenyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 23819573
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
2-(3,4-dichlorophenyl)-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 84552881
6-bromo-N-(2-methyl-5-nitrophenyl)pyridine-2-carboxamide
CID 103874163
N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55537251
N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
CID 3885704

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide (CID 84552907) is 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1coc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is KKDSZDQAMBTFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O4/c1-9-2-4-11(22(24)25)7-14(9)20-16(23)15-8-26-17(21-15)10-3-5-12(18)13(19)6-10/h2-8H,1H3,(H,20,23).
What are the key properties of 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide?
2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 392.20 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 84552907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).