2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole

C17H9ClN2O3 — CID 95911084

IUPAC2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1
InChIInChI=1S/C17H9ClN2O3/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-19-15-8-7-10(20(21)22)9-16(15)23-17/h1-9H
InChIKeyOLYAQSMHQDYHHS-UHFFFAOYSA-N
MW324.72 g/mol
LogP5.21
Rot. Bonds2

About 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole

2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole (PubChem CID 95911084) has the molecular formula C17H9ClN2O3 and a molecular weight of 324.72 g/mol. Its IUPAC name is 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
PubChem CID95911084
Molecular FormulaC17H9ClN2O3
Molecular Weight324.72 g/mol
Exact Mass324.03
IUPAC Name2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1
InChIInChI=1S/C17H9ClN2O3/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-19-15-8-7-10(20(21)22)9-16(15)23-17/h1-9H
InChIKeyOLYAQSMHQDYHHS-UHFFFAOYSA-N
XLogP5.21
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.72
LogP ≤ 55.21
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-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
CID 91684001
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910763
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 21213283
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037
2-(6-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 63676176

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole (CID 95911084) is 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1.
What is the InChIKey of 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole?
The InChIKey is OLYAQSMHQDYHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O3/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-19-15-8-7-10(20(21)22)9-16(15)23-17/h1-9H.
What are the key properties of 2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole?
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole has a molecular weight of 324.72 g/mol, XLogP of 5.21, 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)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 95911084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).