4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile

C18H15BrN2O2 — CID 139649527

IUPAC4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
SMILESCC1(C)C=C(n2cc(CBr)ccc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C18H15BrN2O2/c1-18(2)8-15(21-11-13(9-19)4-6-17(21)22)14-7-12(10-20)3-5-16(14)23-18/h3-8,11H,9H2,1-2H3
InChIKeyUZENORWKOKQMSN-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.68
Rot. Bonds2

About 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile

4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile (PubChem CID 139649527) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile.

Molecular Properties

Compound Name4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
PubChem CID139649527
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
SMILESCC1(C)C=C(n2cc(CBr)ccc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C18H15BrN2O2/c1-18(2)8-15(21-11-13(9-19)4-6-17(21)22)14-7-12(10-20)3-5-16(14)23-18/h3-8,11H,9H2,1-2H3
InChIKeyUZENORWKOKQMSN-UHFFFAOYSA-N
XLogP3.68
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.68
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-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092511
2,2-dimethyl-4-[2-oxo-4-(phenylmethoxymethyl)-1-pyridinyl]chromene-6-carbonitrile
CID 19092554
4-(3,5-dichloro-4-oxo-1-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 14511115
4-[4-(4-aminophenyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 67887923
N-[5-bromo-1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122714
2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate
CID 19092598
4-[4-(1-hydroxy-2-trimethylsilylethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092583
4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
CID 15748996
N-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]formamide
CID 14182561
2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
CID 22122760
[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate
CID 19092586
4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile
CID 14511116

Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
The IUPAC name of 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile (CID 139649527) is 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile.
What is the SMILES notation for 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
The canonical SMILES for 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile is CC1(C)C=C(n2cc(CBr)ccc2=O)c2cc(C#N)ccc2O1.
What is the InChIKey of 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
The InChIKey is UZENORWKOKQMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-18(2)8-15(21-11-13(9-19)4-6-17(21)22)14-7-12(10-20)3-5-16(14)23-18/h3-8,11H,9H2,1-2H3.
What are the key properties of 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile has a molecular weight of 371.23 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile is sourced from PubChem (CID 139649527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).