5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one

C15H12N2O4 — CID 133486350

IUPAC5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
SMILESCc1cc([N+](=O)[O-])cnc1Oc1ccc2c(c1)CCC2=O
InChIInChI=1S/C15H12N2O4/c1-9-6-11(17(19)20)8-16-15(9)21-12-3-4-13-10(7-12)2-5-14(13)18/h3-4,6-8H,2,5H2,1H3
InChIKeyPJNIOODRJIBRAB-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.22
Rot. Bonds3

About 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one

5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one (PubChem CID 133486350) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
PubChem CID133486350
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
SMILESCc1cc([N+](=O)[O-])cnc1Oc1ccc2c(c1)CCC2=O
InChIInChI=1S/C15H12N2O4/c1-9-6-11(17(19)20)8-16-15(9)21-12-3-4-13-10(7-12)2-5-14(13)18/h3-4,6-8H,2,5H2,1H3
InChIKeyPJNIOODRJIBRAB-UHFFFAOYSA-N
XLogP3.22
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.22
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

5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486479
5-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486366
7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one
CID 133424636
N-methyl-1-[3-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanamine
CID 106486385
5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486449
8-[(3-methyl-5-nitro-2-pyridinyl)oxy]-1,2,3,4-tetrahydroquinoline
CID 62475365
5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
CID 104982102
5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486345
5-methyl-6-(4-nitrophenoxy)pyridine-3-carbaldehyde
CID 80631386
5-(4-methylpyrimidin-2-yl)oxy-2,3-dihydroinden-1-one
CID 133486464
5-(6-ethyl-5-fluoropyrimidin-4-yl)oxy-2,3-dihydroinden-1-one
CID 100633134
[5-methyl-6-(3-nitrophenoxy)-3-pyridinyl]methanol
CID 80629220

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one (CID 133486350) is 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one is Cc1cc([N+](=O)[O-])cnc1Oc1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
The InChIKey is PJNIOODRJIBRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-9-6-11(17(19)20)8-16-15(9)21-12-3-4-13-10(7-12)2-5-14(13)18/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one has a molecular weight of 284.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 133486350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).