2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole

C18H11ClN2O3 — CID 95910763

IUPAC2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cccc4c(Cl)cccc34)oc12
InChIInChI=1S/C18H11ClN2O3/c1-10-8-11(21(22)23)9-16-17(10)24-18(20-16)14-6-2-5-13-12(14)4-3-7-15(13)19/h2-9H,1H3
InChIKeyMHXHLVIMYVNTLK-UHFFFAOYSA-N
MW338.75 g/mol
LogP5.52
Rot. Bonds2

About 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole

2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 95910763) has the molecular formula C18H11ClN2O3 and a molecular weight of 338.75 g/mol. Its IUPAC name is 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID95910763
Molecular FormulaC18H11ClN2O3
Molecular Weight338.75 g/mol
Exact Mass338.05
IUPAC Name2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cccc4c(Cl)cccc34)oc12
InChIInChI=1S/C18H11ClN2O3/c1-10-8-11(21(22)23)9-16-17(10)24-18(20-16)14-6-2-5-13-12(14)4-3-7-15(13)19/h2-9H,1H3
InChIKeyMHXHLVIMYVNTLK-UHFFFAOYSA-N
XLogP5.52
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.75
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91673835
2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910864
2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674975
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole (CID 95910763) is 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole is Cc1cc([N+](=O)[O-])cc2nc(-c3cccc4c(Cl)cccc34)oc12.
What is the InChIKey of 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is MHXHLVIMYVNTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O3/c1-10-8-11(21(22)23)9-16-17(10)24-18(20-16)14-6-2-5-13-12(14)4-3-7-15(13)19/h2-9H,1H3.
What are the key properties of 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 338.75 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 95910763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).