2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile

C13H13N3O — CID 40853010

IUPAC2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1NC[C@H]1CCCO1
InChIInChI=1S/C13H13N3O/c14-7-10-3-1-4-11(8-15)13(10)16-9-12-5-2-6-17-12/h1,3-4,12,16H,2,5-6,9H2/t12-/m1/s1
InChIKeyIWXNOWWKLQQBTR-GFCCVEGCSA-N
MW227.27 g/mol
LogP2.02
Rot. Bonds3

About 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile

2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile (PubChem CID 40853010) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile
PubChem CID40853010
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1NC[C@H]1CCCO1
InChIInChI=1S/C13H13N3O/c14-7-10-3-1-4-11(8-15)13(10)16-9-12-5-2-6-17-12/h1,3-4,12,16H,2,5-6,9H2/t12-/m1/s1
InChIKeyIWXNOWWKLQQBTR-GFCCVEGCSA-N
XLogP2.02
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile (CID 40853010) is 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1NC[C@H]1CCCO1.
What is the InChIKey of 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile?
The InChIKey is IWXNOWWKLQQBTR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13N3O/c14-7-10-3-1-4-11(8-15)13(10)16-9-12-5-2-6-17-12/h1,3-4,12,16H,2,5-6,9H2/t12-/m1/s1.
What are the key properties of 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile?
2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 40853010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).