4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile

C15H12BrClN2O2 — CID 90667005

IUPAC4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile
SMILESCN(CCBr)c1cc(-c2ccc(Cl)cc2)oc(=O)c1C#N
InChIInChI=1S/C15H12BrClN2O2/c1-19(7-6-16)13-8-14(21-15(20)12(13)9-18)10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyHKUBLHSTLPHKIX-UHFFFAOYSA-N
MW367.63 g/mol
LogP3.66
Rot. Bonds4

About 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile

4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile (PubChem CID 90667005) has the molecular formula C15H12BrClN2O2 and a molecular weight of 367.63 g/mol. Its IUPAC name is 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile.

Molecular Properties

Compound Name4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile
PubChem CID90667005
Molecular FormulaC15H12BrClN2O2
Molecular Weight367.63 g/mol
Exact Mass365.98
IUPAC Name4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile
SMILESCN(CCBr)c1cc(-c2ccc(Cl)cc2)oc(=O)c1C#N
InChIInChI=1S/C15H12BrClN2O2/c1-19(7-6-16)13-8-14(21-15(20)12(13)9-18)10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyHKUBLHSTLPHKIX-UHFFFAOYSA-N
XLogP3.66
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-5-[(E)-(dimethylamino)methylidene]-2-oxo-2,5-dihydro-3-furancarbonitrile
CID 1482484
3-chloro-6-(4-chlorophenyl)-4-(dimethylamino)-2H-pyran-2-one
CID 2805936
4-(Dimethylamino)-2-oxo-6-phenylpyran-3-carbonitrile
CID 11031992
6-(4-Chlorophenyl)-4-(dimethylamino)pyran-2-one
CID 85566270
6-(4-Chlorophenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
CID 11045270
6-(4-chlorophenyl)-2-oxo-4-(1-pyrrolidinyl)-2H-pyran-3-carbonitrile
CID 11243533
6-(4-Chlorophenyl)-4-(2-hydroxyethylamino)-2-oxopyran-3-carbonitrile
CID 12169839
6-(3,4-Dichlorophenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
CID 85999946
6-(4-chlorophenyl)-5-methyl-4-(4-morpholinyl)-2-oxo-2H-pyran-3-carbonitrile
CID 123132209
4-(Diethylamino)-2-oxo-6-phenylpyran-3-carbonitrile
CID 164665656
6-(2,4-Dichlorophenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile
CID 164665657
6-(3-Chlorophenyl)-5-methyl-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
CID 164665659

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
The IUPAC name of 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile (CID 90667005) is 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile.
What is the SMILES notation for 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
The canonical SMILES for 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile is CN(CCBr)c1cc(-c2ccc(Cl)cc2)oc(=O)c1C#N.
What is the InChIKey of 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
The InChIKey is HKUBLHSTLPHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O2/c1-19(7-6-16)13-8-14(21-15(20)12(13)9-18)10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile has a molecular weight of 367.63 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl(methyl)amino]-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile is sourced from PubChem (CID 90667005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).