3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole

C15H10N2O3 — CID 6079913

IUPAC3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2onc3ccccc23)cc1
InChIInChI=1S/C15H10N2O3/c18-17(19)12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)16-20-15/h1-10H/b10-7+
InChIKeyYEJLRKWXYAJJQQ-JXMROGBWSA-N
MW266.26 g/mol
LogP3.91
Rot. Bonds3

About 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole

3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole (PubChem CID 6079913) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole.

Molecular Properties

Compound Name3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole
PubChem CID6079913
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2onc3ccccc23)cc1
InChIInChI=1S/C15H10N2O3/c18-17(19)12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)16-20-15/h1-10H/b10-7+
InChIKeyYEJLRKWXYAJJQQ-JXMROGBWSA-N
XLogP3.91
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.91
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

9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
3-[(Z)-2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 16719927
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole?
The IUPAC name of 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole (CID 6079913) is 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole.
What is the SMILES notation for 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole?
The canonical SMILES for 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole is O=[N+]([O-])c1ccc(/C=C/c2onc3ccccc23)cc1.
What is the InChIKey of 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole?
The InChIKey is YEJLRKWXYAJJQQ-JXMROGBWSA-N. The full InChI is InChI=1S/C15H10N2O3/c18-17(19)12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)16-20-15/h1-10H/b10-7+.
What are the key properties of 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole?
3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole has a molecular weight of 266.26 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-nitrophenyl)ethenyl]-2,1-benzoxazole is sourced from PubChem (CID 6079913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).