4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile

C17H15ClN2O — CID 104524433

IUPAC4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O/c1-12-10-21-16-8-3-2-7-15(16)17(12,11-19)20-14-6-4-5-13(18)9-14/h2-9,12,20H,10H2,1H3
InChIKeyWGEJGCALZOVLPX-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.20
Rot. Bonds2

About 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile

4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile (PubChem CID 104524433) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
PubChem CID104524433
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O/c1-12-10-21-16-8-3-2-7-15(16)17(12,11-19)20-14-6-4-5-13(18)9-14/h2-9,12,20H,10H2,1H3
InChIKeyWGEJGCALZOVLPX-UHFFFAOYSA-N
XLogP4.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile (CID 104524433) is 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile is CC1COc2ccccc2C1(C#N)Nc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is WGEJGCALZOVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12-10-21-16-8-3-2-7-15(16)17(12,11-19)20-14-6-4-5-13(18)9-14/h2-9,12,20H,10H2,1H3.
What are the key properties of 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 298.77 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 104524433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).