6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile

C13H16N2O3 — CID 18470654

IUPAC6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile
SMILESCOc1cc(N)c(C#N)c(OC2CCC2)c1OC
InChIInChI=1S/C13H16N2O3/c1-16-11-6-10(15)9(7-14)12(13(11)17-2)18-8-4-3-5-8/h6,8H,3-5,15H2,1-2H3
InChIKeyCHVCWCCUWLHICB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.09
Rot. Bonds4

About 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile

6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile (PubChem CID 18470654) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile.

Molecular Properties

Compound Name6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile
PubChem CID18470654
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile
SMILESCOc1cc(N)c(C#N)c(OC2CCC2)c1OC
InChIInChI=1S/C13H16N2O3/c1-16-11-6-10(15)9(7-14)12(13(11)17-2)18-8-4-3-5-8/h6,8H,3-5,15H2,1-2H3
InChIKeyCHVCWCCUWLHICB-UHFFFAOYSA-N
XLogP2.09
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile?
The IUPAC name of 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile (CID 18470654) is 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile.
What is the SMILES notation for 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile?
The canonical SMILES for 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile is COc1cc(N)c(C#N)c(OC2CCC2)c1OC.
What is the InChIKey of 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile?
The InChIKey is CHVCWCCUWLHICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-16-11-6-10(15)9(7-14)12(13(11)17-2)18-8-4-3-5-8/h6,8H,3-5,15H2,1-2H3.
What are the key properties of 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile?
6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile is sourced from PubChem (CID 18470654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).