4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile

C16H10N4O3 — CID 162640026

IUPAC4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H10N4O3/c17-9-11-1-5-13(6-2-11)19-16-18-10-15(23-16)12-3-7-14(8-4-12)20(21)22/h1-8,10H,(H,18,19)
InChIKeyGMLOBUXFXCTUTK-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.87
Rot. Bonds4

About 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile

4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile (PubChem CID 162640026) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
PubChem CID162640026
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H10N4O3/c17-9-11-1-5-13(6-2-11)19-16-18-10-15(23-16)12-3-7-14(8-4-12)20(21)22/h1-8,10H,(H,18,19)
InChIKeyGMLOBUXFXCTUTK-UHFFFAOYSA-N
XLogP3.87
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine
CID 12707557
4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
CID 149111771
4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
CID 162591343
4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
CID 11965601
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]-N,N-diethyl-5-methoxybenzamide
CID 166108154
4-[5-(4-nitrophenyl)-2-phenylfuran-3-yl]benzonitrile
CID 53349945
2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
CID 21408973
4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
CID 76851670
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
(1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine
CID 11000605
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile (CID 162640026) is 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile?
The InChIKey is GMLOBUXFXCTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-9-11-1-5-13(6-2-11)19-16-18-10-15(23-16)12-3-7-14(8-4-12)20(21)22/h1-8,10H,(H,18,19).
What are the key properties of 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile?
4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile has a molecular weight of 306.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 162640026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).