5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one

C14H13BrCl2N2O2 — CID 107656019

IUPAC5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCCOc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H13BrCl2N2O2/c15-10-6-12(17)13(7-11(10)16)21-5-1-4-19-8-9(18)2-3-14(19)20/h2-3,6-8H,1,4-5,18H2
InChIKeyRWXSHQYUOVKEIQ-UHFFFAOYSA-N
MW392.08 g/mol
LogP3.97
Rot. Bonds5

About 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one

5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one (PubChem CID 107656019) has the molecular formula C14H13BrCl2N2O2 and a molecular weight of 392.08 g/mol. Its IUPAC name is 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one
PubChem CID107656019
Molecular FormulaC14H13BrCl2N2O2
Molecular Weight392.08 g/mol
Exact Mass389.95
IUPAC Name5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one
SMILESNc1ccc(=O)n(CCCOc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H13BrCl2N2O2/c15-10-6-12(17)13(7-11(10)16)21-5-1-4-19-8-9(18)2-3-14(19)20/h2-3,6-8H,1,4-5,18H2
InChIKeyRWXSHQYUOVKEIQ-UHFFFAOYSA-N
XLogP3.97
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.08
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[3-(2-chloro-5-methylphenoxy)propyl]pyridin-2-one
CID 43260232
5-amino-1-[3-(4-bromo-3-methylphenoxy)propyl]pyridin-2-one
CID 83133851
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
CID 107656499
5-amino-1-[2-(2,3,5-trimethylphenoxy)ethyl]pyridin-2-one
CID 43260140
5-amino-1-[3-(3-fluorophenoxy)propyl]pyridin-2-one
CID 43259980
5-amino-1-(3-aminopropyl)pyridin-2-one
CID 82503026
1-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
5-(4-bromo-2,5-dichlorophenoxy)pentan-1-amine
CID 107656497
5-amino-1-[3-[3-(2-methoxyethoxy)propoxy]propyl]pyridin-2-one
CID 103401156
2-[3-(5-amino-2-oxo-1-pyridinyl)propoxy]-6-fluorobenzonitrile
CID 43609046
5-amino-1-[3-(dimethylamino)propyl]pyridin-2-one
CID 43259607
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one (CID 107656019) is 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one is Nc1ccc(=O)n(CCCOc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one?
The InChIKey is RWXSHQYUOVKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N2O2/c15-10-6-12(17)13(7-11(10)16)21-5-1-4-19-8-9(18)2-3-14(19)20/h2-3,6-8H,1,4-5,18H2.
What are the key properties of 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one?
5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one has a molecular weight of 392.08 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one is sourced from PubChem (CID 107656019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).