3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C15H15BrN2O2 — CID 150380309

IUPAC3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncccc2Br)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C15H15BrN2O2/c1-14(2)9-15(20-3,7-10(8-17)13(14)19)12-11(16)5-4-6-18-12/h4-7H,9H2,1-3H3
InChIKeyGZPBVHCXCRZLJO-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.13
Rot. Bonds2

About 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 150380309) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID150380309
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncccc2Br)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C15H15BrN2O2/c1-14(2)9-15(20-3,7-10(8-17)13(14)19)12-11(16)5-4-6-18-12/h4-7H,9H2,1-3H3
InChIKeyGZPBVHCXCRZLJO-UHFFFAOYSA-N
XLogP3.13
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 150380309) is 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncccc2Br)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is GZPBVHCXCRZLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-14(2)9-15(20-3,7-10(8-17)13(14)19)12-11(16)5-4-6-18-12/h4-7H,9H2,1-3H3.
What are the key properties of 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 335.20 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 150380309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).