2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone

C14H11ClN2O3 — CID 115984812

IUPAC2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccncc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O3/c1-9-2-3-11(6-13(9)17(19)20)14(18)7-10-4-5-16-8-12(10)15/h2-6,8H,7H2,1H3
InChIKeyBCDZMDDORGEONY-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.38
Rot. Bonds4

About 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone

2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 115984812) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID115984812
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccncc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O3/c1-9-2-3-11(6-13(9)17(19)20)14(18)7-10-4-5-16-8-12(10)15/h2-6,8H,7H2,1H3
InChIKeyBCDZMDDORGEONY-UHFFFAOYSA-N
XLogP3.38
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984800
1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984817
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone (CID 115984812) is 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)Cc2ccncc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is BCDZMDDORGEONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-9-2-3-11(6-13(9)17(19)20)14(18)7-10-4-5-16-8-12(10)15/h2-6,8H,7H2,1H3.
What are the key properties of 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone?
2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 290.71 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 115984812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).