3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile

C17H11NO3 — CID 70702071

IUPAC3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc3c(=O)ccoc3c2)c1
InChIInChI=1S/C17H11NO3/c18-10-12-2-1-3-13(8-12)11-21-14-4-5-15-16(19)6-7-20-17(15)9-14/h1-9H,11H2
InChIKeyIZTYFTBLWKJGII-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.24
Rot. Bonds3

About 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile

3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile (PubChem CID 70702071) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile
PubChem CID70702071
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc3c(=O)ccoc3c2)c1
InChIInChI=1S/C17H11NO3/c18-10-12-2-1-3-13(8-12)11-21-14-4-5-15-16(19)6-7-20-17(15)9-14/h1-9H,11H2
InChIKeyIZTYFTBLWKJGII-UHFFFAOYSA-N
XLogP3.24
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile (CID 70702071) is 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile is N#Cc1cccc(COc2ccc3c(=O)ccoc3c2)c1.
What is the InChIKey of 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile?
The InChIKey is IZTYFTBLWKJGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c18-10-12-2-1-3-13(8-12)11-21-14-4-5-15-16(19)6-7-20-17(15)9-14/h1-9H,11H2.
What are the key properties of 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile?
3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxochromen-7-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 70702071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).