2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate

C12H16N2O3 — CID 108740181

IUPAC2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate
SMILESCc1oc(NC(=O)OCC(C)C)c(C#N)c1C
InChIInChI=1S/C12H16N2O3/c1-7(2)6-16-12(15)14-11-10(5-13)8(3)9(4)17-11/h7H,6H2,1-4H3,(H,14,15)
InChIKeyGFEHKVRDFAPYOJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.97
Rot. Bonds3

About 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate

2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate (PubChem CID 108740181) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate
PubChem CID108740181
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate
SMILESCc1oc(NC(=O)OCC(C)C)c(C#N)c1C
InChIInChI=1S/C12H16N2O3/c1-7(2)6-16-12(15)14-11-10(5-13)8(3)9(4)17-11/h7H,6H2,1-4H3,(H,14,15)
InChIKeyGFEHKVRDFAPYOJ-UHFFFAOYSA-N
XLogP2.97
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate (CID 108740181) is 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate is Cc1oc(NC(=O)OCC(C)C)c(C#N)c1C.
What is the InChIKey of 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate?
The InChIKey is GFEHKVRDFAPYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(2)6-16-12(15)14-11-10(5-13)8(3)9(4)17-11/h7H,6H2,1-4H3,(H,14,15).
What are the key properties of 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate?
2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate has a molecular weight of 236.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(3-cyano-4,5-dimethylfuran-2-yl)carbamate is sourced from PubChem (CID 108740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).