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

C14H9BrN2O4 — CID 133486479

IUPAC5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Oc3ncc([N+](=O)[O-])cc3Br)ccc21
InChIInChI=1S/C14H9BrN2O4/c15-12-6-9(17(19)20)7-16-14(12)21-10-2-3-11-8(5-10)1-4-13(11)18/h2-3,5-7H,1,4H2
InChIKeyMZNOTMORIJIDQR-UHFFFAOYSA-N
MW349.14 g/mol
LogP3.67
Rot. Bonds3

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

5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one (PubChem CID 133486479) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
PubChem CID133486479
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Name5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Oc3ncc([N+](=O)[O-])cc3Br)ccc21
InChIInChI=1S/C14H9BrN2O4/c15-12-6-9(17(19)20)7-16-14(12)21-10-2-3-11-8(5-10)1-4-13(11)18/h2-3,5-7H,1,4H2
InChIKeyMZNOTMORIJIDQR-UHFFFAOYSA-N
XLogP3.67
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.67
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-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486350
3-bromo-2-(3-bromo-4-fluorophenoxy)-5-nitropyridine
CID 83235893
4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629655
2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
CID 79531149
5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
CID 104982102
5-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486366
3-bromo-5-chloro-2-(3-nitrophenoxy)pyridine
CID 114837695
5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486449
3-bromo-2-(5-bromo-2-chlorophenoxy)-5-nitropyridine
CID 79534868
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486345
5-bromo-3-nitro-2-(4-nitrophenoxy)pyridine
CID 61372882

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one (CID 133486479) is 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one is O=C1CCc2cc(Oc3ncc([N+](=O)[O-])cc3Br)ccc21.
What is the InChIKey of 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
The InChIKey is MZNOTMORIJIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c15-12-6-9(17(19)20)7-16-14(12)21-10-2-3-11-8(5-10)1-4-13(11)18/h2-3,5-7H,1,4H2.
What are the key properties of 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one?
5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one has a molecular weight of 349.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 133486479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).