2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile

C14H14N2O2 — CID 155933806

IUPAC2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile
SMILESCC1([C@H](c2ccccc2)C(C#N)C#N)OCCO1
InChIInChI=1S/C14H14N2O2/c1-14(17-7-8-18-14)13(12(9-15)10-16)11-5-3-2-4-6-11/h2-6,12-13H,7-8H2,1H3/t13-/m1/s1
InChIKeyRHUKUVUHTRUZGQ-CYBMUJFWSA-N
MW242.28 g/mol
LogP2.20
Rot. Bonds3

About 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile

2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile (PubChem CID 155933806) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile
PubChem CID155933806
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile
SMILESCC1([C@H](c2ccccc2)C(C#N)C#N)OCCO1
InChIInChI=1S/C14H14N2O2/c1-14(17-7-8-18-14)13(12(9-15)10-16)11-5-3-2-4-6-11/h2-6,12-13H,7-8H2,1H3/t13-/m1/s1
InChIKeyRHUKUVUHTRUZGQ-CYBMUJFWSA-N
XLogP2.20
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile (CID 155933806) is 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile is CC1([C@H](c2ccccc2)C(C#N)C#N)OCCO1.
What is the InChIKey of 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile?
The InChIKey is RHUKUVUHTRUZGQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-14(17-7-8-18-14)13(12(9-15)10-16)11-5-3-2-4-6-11/h2-6,12-13H,7-8H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile?
2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile has a molecular weight of 242.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 155933806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).