3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile

C11H9N3O2 — CID 61388584

IUPAC3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCc2cnoc2)c(N)c1
InChIInChI=1S/C11H9N3O2/c12-4-8-1-2-11(10(13)3-8)15-6-9-5-14-16-7-9/h1-3,5,7H,6,13H2
InChIKeyHPMMIAFABUUIBP-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.71
Rot. Bonds3

About 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile

3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile (PubChem CID 61388584) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
PubChem CID61388584
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCc2cnoc2)c(N)c1
InChIInChI=1S/C11H9N3O2/c12-4-8-1-2-11(10(13)3-8)15-6-9-5-14-16-7-9/h1-3,5,7H,6,13H2
InChIKeyHPMMIAFABUUIBP-UHFFFAOYSA-N
XLogP1.71
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.71
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

3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
3-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 60871497
3-amino-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 105402147
4-chloro-2-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 114322638
3-amino-4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65318301
2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460512
3-amino-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 61103813
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
[5-bromo-2-(1,2-oxazol-4-ylmethoxy)phenyl]methanol
CID 60869592
3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326203
4-[(4-fluorophenoxy)methyl]-1,2-oxazole
CID 61227729
[5-methoxy-2-(1,2-oxazol-4-ylmethoxy)phenyl]methanol
CID 60869596

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile?
The IUPAC name of 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile (CID 61388584) is 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile?
The canonical SMILES for 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile is N#Cc1ccc(OCc2cnoc2)c(N)c1.
What is the InChIKey of 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile?
The InChIKey is HPMMIAFABUUIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c12-4-8-1-2-11(10(13)3-8)15-6-9-5-14-16-7-9/h1-3,5,7H,6,13H2.
What are the key properties of 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile?
3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile has a molecular weight of 215.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,2-oxazol-4-ylmethoxy)benzonitrile is sourced from PubChem (CID 61388584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).