5-amino-2-(oxan-3-yloxy)benzonitrile

C12H14N2O2 — CID 107134087

IUPAC5-amino-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OC1CCCOC1
InChIInChI=1S/C12H14N2O2/c13-7-9-6-10(14)3-4-12(9)16-11-2-1-5-15-8-11/h3-4,6,11H,1-2,5,8,14H2
InChIKeyVVOZFEGZIZVUBL-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.70
Rot. Bonds2

About 5-amino-2-(oxan-3-yloxy)benzonitrile

5-amino-2-(oxan-3-yloxy)benzonitrile (PubChem CID 107134087) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-amino-2-(oxan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(oxan-3-yloxy)benzonitrile
PubChem CID107134087
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-amino-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OC1CCCOC1
InChIInChI=1S/C12H14N2O2/c13-7-9-6-10(14)3-4-12(9)16-11-2-1-5-15-8-11/h3-4,6,11H,1-2,5,8,14H2
InChIKeyVVOZFEGZIZVUBL-UHFFFAOYSA-N
XLogP1.70
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(oxan-3-yloxy)aniline
CID 107134076
5-chloro-2-(oxan-3-yloxy)aniline
CID 107134074
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
CID 107534381
2-amino-3-(oxan-3-yloxy)phenol
CID 107134115
5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile
CID 90437661
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
CID 118551953
5-nitro-2-(oxetan-3-yloxy)benzonitrile
CID 86704472
O-[[3-chloro-4-(oxan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117397789
1-[3-methoxy-4-(oxan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117470745

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(oxan-3-yloxy)benzonitrile?
The IUPAC name of 5-amino-2-(oxan-3-yloxy)benzonitrile (CID 107134087) is 5-amino-2-(oxan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(oxan-3-yloxy)benzonitrile?
The canonical SMILES for 5-amino-2-(oxan-3-yloxy)benzonitrile is N#Cc1cc(N)ccc1OC1CCCOC1.
What is the InChIKey of 5-amino-2-(oxan-3-yloxy)benzonitrile?
The InChIKey is VVOZFEGZIZVUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-9-6-10(14)3-4-12(9)16-11-2-1-5-15-8-11/h3-4,6,11H,1-2,5,8,14H2.
What are the key properties of 5-amino-2-(oxan-3-yloxy)benzonitrile?
5-amino-2-(oxan-3-yloxy)benzonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(oxan-3-yloxy)benzonitrile is sourced from PubChem (CID 107134087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).