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

C14H11ClN2O4 — CID 107717066

IUPAC1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H11ClN2O4/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
InChIKeyKDAWKGPCOPDDBC-UHFFFAOYSA-N
MW306.71 g/mol
LogP4.03
Rot. Bonds5

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

1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one (PubChem CID 107717066) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one
PubChem CID107717066
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H11ClN2O4/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
InChIKeyKDAWKGPCOPDDBC-UHFFFAOYSA-N
XLogP4.03
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 54.03
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-bromo-6-nitrophenoxy)-2-pyridinyl]propan-1-one
CID 115939129
1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 107717322
1-[5-(3,4-dichlorophenoxy)-2-pyridinyl]propan-1-one
CID 112583858
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940584
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
1-(2-chloro-6-nitrophenoxy)-3-methylpentan-2-one
CID 103864101
6-(2-chloro-6-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107719391
1-[5-(3-bromophenoxy)-2-pyridinyl]propan-1-one
CID 112583808
(1S)-1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-amine
CID 103938047
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one (CID 107717066) is 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
The InChIKey is KDAWKGPCOPDDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/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-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one?
1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one has a molecular weight of 306.71 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 107717066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).