4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile

C15H11N3O2 — CID 43447883

IUPAC4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)oc3ccc(N)cc32)cc1
InChIInChI=1S/C15H11N3O2/c16-8-10-1-3-11(4-2-10)9-18-13-7-12(17)5-6-14(13)20-15(18)19/h1-7H,9,17H2
InChIKeyDCIGVGMNZJPRJC-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.10
Rot. Bonds2

About 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile

4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile (PubChem CID 43447883) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
PubChem CID43447883
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)oc3ccc(N)cc32)cc1
InChIInChI=1S/C15H11N3O2/c16-8-10-1-3-11(4-2-10)9-18-13-7-12(17)5-6-14(13)20-15(18)19/h1-7H,9,17H2
InChIKeyDCIGVGMNZJPRJC-UHFFFAOYSA-N
XLogP2.10
TPSA84.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(1,2-oxazol-4-ylmethyl)-1,3-benzoxazol-2-one
CID 60871491
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 58989817
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
4-[(6-acetyl-2,4-dioxo-1,3-benzoxazin-3-yl)methyl]benzonitrile
CID 164517399
3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 83756696
5-amino-3-[(3-bromo-2,6-difluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 106263955
4-[(6-aminoindazol-1-yl)methyl]benzonitrile
CID 22693472
2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
CID 107905067
5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
CID 103002356
5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724661
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N,N-diethylacetamide
CID 43447892
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile (CID 43447883) is 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile is N#Cc1ccc(Cn2c(=O)oc3ccc(N)cc32)cc1.
What is the InChIKey of 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The InChIKey is DCIGVGMNZJPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c16-8-10-1-3-11(4-2-10)9-18-13-7-12(17)5-6-14(13)20-15(18)19/h1-7H,9,17H2.
What are the key properties of 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile has a molecular weight of 265.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 43447883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).