1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one

C14H11BrN2O4 — CID 115939129

IUPAC1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2c(Br)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H11BrN2O4/c1-2-13(18)11-7-6-9(8-16-11)21-14-10(15)4-3-5-12(14)17(19)20/h3-8H,2H2,1H3
InChIKeyXPHIZBNOTIYHEK-UHFFFAOYSA-N
MW351.16 g/mol
LogP4.14
Rot. Bonds5

About 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one

1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one (PubChem CID 115939129) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one
PubChem CID115939129
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2c(Br)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H11BrN2O4/c1-2-13(18)11-7-6-9(8-16-11)21-14-10(15)4-3-5-12(14)17(19)20/h3-8H,2H2,1H3
InChIKeyXPHIZBNOTIYHEK-UHFFFAOYSA-N
XLogP4.14
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one
CID 107717066
1-[5-(3-bromophenoxy)-2-pyridinyl]propan-1-one
CID 112583808
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940584
1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 107717322
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
[6-(2-bromo-6-nitrophenoxy)-3-pyridinyl]methanol
CID 81499821
(1S)-1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-amine
CID 103938047
5-(2-nitrophenoxy)pyridine-2-carboxylic acid
CID 113321699
methyl 5-(2-nitrophenoxy)pyridine-2-carboxylate
CID 171322995
1-[5-(3,4-dichlorophenoxy)-2-pyridinyl]propan-1-one
CID 112583858
2-[(6-propanoyl-3-pyridinyl)oxy]benzoic acid
CID 115940898
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one (CID 115939129) is 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(Oc2c(Br)cccc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
The InChIKey is XPHIZBNOTIYHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c1-2-13(18)11-7-6-9(8-16-11)21-14-10(15)4-3-5-12(14)17(19)20/h3-8H,2H2,1H3.
What are the key properties of 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one has a molecular weight of 351.16 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 115939129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).