2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole

C15H12N2O3 — CID 25269604

IUPAC2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
SMILESCCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C15H12N2O3/c1-2-10-3-5-11(6-4-10)15-16-13-8-7-12(17(18)19)9-14(13)20-15/h3-9H,2H2,1H3
InChIKeyDCOWQOCINPSFHS-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.97
Rot. Bonds3

About 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole

2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole (PubChem CID 25269604) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
PubChem CID25269604
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
SMILESCCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C15H12N2O3/c1-2-10-3-5-11(6-4-10)15-16-13-8-7-12(17(18)19)9-14(13)20-15/h3-9H,2H2,1H3
InChIKeyDCOWQOCINPSFHS-UHFFFAOYSA-N
XLogP3.97
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.97
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-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
2-(4-ethylphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95910929
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
6-nitro-2-(1,3-thiazol-5-yl)-1,3-benzoxazole
CID 71662777
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1048656
6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole
CID 11133699
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole (CID 25269604) is 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole is CCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole?
The InChIKey is DCOWQOCINPSFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-2-10-3-5-11(6-4-10)15-16-13-8-7-12(17(18)19)9-14(13)20-15/h3-9H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole?
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole has a molecular weight of 268.27 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 25269604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).