1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one

C8H7ClN2O3 — CID 164914777

IUPAC1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C8H7ClN2O3/c1-2-7(12)5-3-4-6(11(13)14)8(9)10-5/h3-4H,2H2,1H3
InChIKeySTOZQQYAEDCFOI-UHFFFAOYSA-N
MW214.61 g/mol
LogP2.24
Rot. Bonds3

About 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one

1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one (PubChem CID 164914777) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one
PubChem CID164914777
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C8H7ClN2O3/c1-2-7(12)5-3-4-6(11(13)14)8(9)10-5/h3-4H,2H2,1H3
InChIKeySTOZQQYAEDCFOI-UHFFFAOYSA-N
XLogP2.24
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-nitropyridine-2-carboxylate
CID 6974574
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
(E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine
CID 145209645
6-chloro-5-nitropyridin-2-amine
CID 3069277
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-one
CID 107717066
1-(6-chloro-5-nitro-2-pyridinyl)propan-2-amine
CID 83886862
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
CID 107347095
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
3-(6-chloro-5-nitro-2-pyridinyl)propan-1-amine
CID 83886860

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one?
The IUPAC name of 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one (CID 164914777) is 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one.
What is the SMILES notation for 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one?
The canonical SMILES for 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one is CCC(=O)c1ccc([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one?
The InChIKey is STOZQQYAEDCFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c1-2-7(12)5-3-4-6(11(13)14)8(9)10-5/h3-4H,2H2,1H3.
What are the key properties of 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one?
1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one has a molecular weight of 214.61 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one is sourced from PubChem (CID 164914777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).