4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile

C17H14ClNO2 — CID 79124898

IUPAC4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(C(O)c2cccc(Cl)c2)CCOc2ccccc21
InChIInChI=1S/C17H14ClNO2/c18-13-5-3-4-12(10-13)16(20)17(11-19)8-9-21-15-7-2-1-6-14(15)17/h1-7,10,16,20H,8-9H2
InChIKeyPPQZCXPJZHWVDH-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.62
Rot. Bonds2

About 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile

4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile (PubChem CID 79124898) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile
PubChem CID79124898
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(C(O)c2cccc(Cl)c2)CCOc2ccccc21
InChIInChI=1S/C17H14ClNO2/c18-13-5-3-4-12(10-13)16(20)17(11-19)8-9-21-15-7-2-1-6-14(15)17/h1-7,10,16,20H,8-9H2
InChIKeyPPQZCXPJZHWVDH-UHFFFAOYSA-N
XLogP3.62
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile (CID 79124898) is 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile is N#CC1(C(O)c2cccc(Cl)c2)CCOc2ccccc21.
What is the InChIKey of 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is PPQZCXPJZHWVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-13-5-3-4-12(10-13)16(20)17(11-19)8-9-21-15-7-2-1-6-14(15)17/h1-7,10,16,20H,8-9H2.
What are the key properties of 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile?
4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 299.76 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)-hydroxymethyl]-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 79124898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).