2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile

C16H15NO6 — CID 168600189

IUPAC2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(OCC#N)c1
InChIInChI=1S/C16H15NO6/c1-16(2)22-14(18)12(15(19)23-16)8-10-4-5-11(20-3)9-13(10)21-7-6-17/h4-5,8-9H,7H2,1-3H3
InChIKeyVCNJMESESXWACN-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.82
Rot. Bonds4

About 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile

2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile (PubChem CID 168600189) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile
PubChem CID168600189
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(OCC#N)c1
InChIInChI=1S/C16H15NO6/c1-16(2)22-14(18)12(15(19)23-16)8-10-4-5-11(20-3)9-13(10)21-7-6-17/h4-5,8-9H,7H2,1-3H3
InChIKeyVCNJMESESXWACN-UHFFFAOYSA-N
XLogP1.82
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile (CID 168600189) is 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile is COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(OCC#N)c1.
What is the InChIKey of 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile?
The InChIKey is VCNJMESESXWACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-16(2)22-14(18)12(15(19)23-16)8-10-4-5-11(20-3)9-13(10)21-7-6-17/h4-5,8-9H,7H2,1-3H3.
What are the key properties of 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile?
2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile has a molecular weight of 317.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 168600189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).