(3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C14H15BrClNO2 — CID 100645093

IUPAC(3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=C(C)CN(C(=O)c2cc(Cl)cc(Br)c2O)CC1
InChIInChI=1S/C14H15BrClNO2/c1-8-3-4-17(7-9(8)2)14(19)11-5-10(16)6-12(15)13(11)18/h5-6,18H,3-4,7H2,1-2H3
InChIKeyABVQFQWUUOTYLZ-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.99
Rot. Bonds1

About (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 100645093) has the molecular formula C14H15BrClNO2 and a molecular weight of 344.64 g/mol. Its IUPAC name is (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID100645093
Molecular FormulaC14H15BrClNO2
Molecular Weight344.64 g/mol
Exact Mass343.00
IUPAC Name(3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=C(C)CN(C(=O)c2cc(Cl)cc(Br)c2O)CC1
InChIInChI=1S/C14H15BrClNO2/c1-8-3-4-17(7-9(8)2)14(19)11-5-10(16)6-12(15)13(11)18/h5-6,18H,3-4,7H2,1-2H3
InChIKeyABVQFQWUUOTYLZ-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 100645093) is (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=C(C)CN(C(=O)c2cc(Cl)cc(Br)c2O)CC1.
What is the InChIKey of (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is ABVQFQWUUOTYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2/c1-8-3-4-17(7-9(8)2)14(19)11-5-10(16)6-12(15)13(11)18/h5-6,18H,3-4,7H2,1-2H3.
What are the key properties of (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 344.64 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chloro-2-hydroxyphenyl)-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 100645093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).