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

C17H15BrN2O — CID 104524437

IUPAC4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)Nc1ccccc1Br
InChIInChI=1S/C17H15BrN2O/c1-12-10-21-16-9-5-2-6-13(16)17(12,11-19)20-15-8-4-3-7-14(15)18/h2-9,12,20H,10H2,1H3
InChIKeyXBZDDTCINCPYDK-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.31
Rot. Bonds2

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

4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile (PubChem CID 104524437) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
PubChem CID104524437
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)Nc1ccccc1Br
InChIInChI=1S/C17H15BrN2O/c1-12-10-21-16-9-5-2-6-13(16)17(12,11-19)20-15-8-4-3-7-14(15)18/h2-9,12,20H,10H2,1H3
InChIKeyXBZDDTCINCPYDK-UHFFFAOYSA-N
XLogP4.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile (CID 104524437) is 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile is CC1COc2ccccc2C1(C#N)Nc1ccccc1Br.
What is the InChIKey of 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is XBZDDTCINCPYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-12-10-21-16-9-5-2-6-13(16)17(12,11-19)20-15-8-4-3-7-14(15)18/h2-9,12,20H,10H2,1H3.
What are the key properties of 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 343.22 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 104524437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).