2,2-bis(hydroxymethyl)chromene-6-carbonitrile

C12H11NO3 — CID 119087639

IUPAC2,2-bis(hydroxymethyl)chromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C=CC(CO)(CO)O2
InChIInChI=1S/C12H11NO3/c13-6-9-1-2-11-10(5-9)3-4-12(7-14,8-15)16-11/h1-5,14-15H,7-8H2
InChIKeyZBNDYYCHMPZPLV-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.69
Rot. Bonds2

About 2,2-bis(hydroxymethyl)chromene-6-carbonitrile

2,2-bis(hydroxymethyl)chromene-6-carbonitrile (PubChem CID 119087639) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)chromene-6-carbonitrile.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)chromene-6-carbonitrile
PubChem CID119087639
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2,2-bis(hydroxymethyl)chromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C=CC(CO)(CO)O2
InChIInChI=1S/C12H11NO3/c13-6-9-1-2-11-10(5-9)3-4-12(7-14,8-15)16-11/h1-5,14-15H,7-8H2
InChIKeyZBNDYYCHMPZPLV-UHFFFAOYSA-N
XLogP0.69
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)chromene-6-carbonitrile?
The IUPAC name of 2,2-bis(hydroxymethyl)chromene-6-carbonitrile (CID 119087639) is 2,2-bis(hydroxymethyl)chromene-6-carbonitrile.
What is the SMILES notation for 2,2-bis(hydroxymethyl)chromene-6-carbonitrile?
The canonical SMILES for 2,2-bis(hydroxymethyl)chromene-6-carbonitrile is N#Cc1ccc2c(c1)C=CC(CO)(CO)O2.
What is the InChIKey of 2,2-bis(hydroxymethyl)chromene-6-carbonitrile?
The InChIKey is ZBNDYYCHMPZPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c13-6-9-1-2-11-10(5-9)3-4-12(7-14,8-15)16-11/h1-5,14-15H,7-8H2.
What are the key properties of 2,2-bis(hydroxymethyl)chromene-6-carbonitrile?
2,2-bis(hydroxymethyl)chromene-6-carbonitrile has a molecular weight of 217.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)chromene-6-carbonitrile is sourced from PubChem (CID 119087639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).