3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile

C16H17NO4 — CID 54373447

IUPAC3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOCC(C#N)=Cc1cc(OC)c(OC)c2c1C=CCO2
InChIInChI=1S/C16H17NO4/c1-18-10-11(9-17)7-12-8-14(19-2)16(20-3)15-13(12)5-4-6-21-15/h4-5,7-8H,6,10H2,1-3H3
InChIKeyUUVGOTJBHRZFFI-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.66
Rot. Bonds5

About 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile

3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile (PubChem CID 54373447) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile
PubChem CID54373447
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOCC(C#N)=Cc1cc(OC)c(OC)c2c1C=CCO2
InChIInChI=1S/C16H17NO4/c1-18-10-11(9-17)7-12-8-14(19-2)16(20-3)15-13(12)5-4-6-21-15/h4-5,7-8H,6,10H2,1-3H3
InChIKeyUUVGOTJBHRZFFI-UHFFFAOYSA-N
XLogP2.66
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile?
The IUPAC name of 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile (CID 54373447) is 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile.
What is the SMILES notation for 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile?
The canonical SMILES for 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile is COCC(C#N)=Cc1cc(OC)c(OC)c2c1C=CCO2.
What is the InChIKey of 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile?
The InChIKey is UUVGOTJBHRZFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-18-10-11(9-17)7-12-8-14(19-2)16(20-3)15-13(12)5-4-6-21-15/h4-5,7-8H,6,10H2,1-3H3.
What are the key properties of 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile?
3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile has a molecular weight of 287.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile is sourced from PubChem (CID 54373447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).