5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one

C14H12Br2N2O4 — CID 172799506

IUPAC5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1cc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)c[nH]c1=O
InChIInChI=1S/C14H12Br2N2O4/c1-7(2)10-5-9(6-17-14(10)19)22-13-11(15)3-8(18(20)21)4-12(13)16/h3-7H,1-2H3,(H,17,19)
InChIKeyQQZJKJJOMLBKFR-UHFFFAOYSA-N
MW432.07 g/mol
LogP4.72
Rot. Bonds4

About 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one

5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one (PubChem CID 172799506) has the molecular formula C14H12Br2N2O4 and a molecular weight of 432.07 g/mol. Its IUPAC name is 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one
PubChem CID172799506
Molecular FormulaC14H12Br2N2O4
Molecular Weight432.07 g/mol
Exact Mass429.92
IUPAC Name5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1cc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)c[nH]c1=O
InChIInChI=1S/C14H12Br2N2O4/c1-7(2)10-5-9(6-17-14(10)19)22-13-11(15)3-8(18(20)21)4-12(13)16/h3-7H,1-2H3,(H,17,19)
InChIKeyQQZJKJJOMLBKFR-UHFFFAOYSA-N
XLogP4.72
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.07
LogP ≤ 54.72
H-Bond Donors ≤ 51
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

5-(2,6-dibromo-4-nitrophenoxy)-1H-pyridin-2-one
CID 164850593
5-(2,6-dichloro-4-nitrophenoxy)-1-methyl-3-propan-2-ylpyridin-2-one
CID 164765740
5-(2,6-dibromo-4-nitrophenoxy)-N-methylpyridin-3-amine
CID 104536753
4-bromo-1-methyl-6-nitroindazole
CID 130925047
3-[(1R)-1-(methylamino)ethyl]-5-nitro-1H-pyridin-2-one
CID 131140729
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
CID 118586009
3,5-dibromo-4-(4-nitrophenoxy)phenol
CID 18448751
tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane
CID 10432023
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
8-bromo-6-nitro-3H-quinazolin-4-one
CID 137247524
2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
CID 67496401

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one (CID 172799506) is 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one is CC(C)c1cc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)c[nH]c1=O.
What is the InChIKey of 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one?
The InChIKey is QQZJKJJOMLBKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O4/c1-7(2)10-5-9(6-17-14(10)19)22-13-11(15)3-8(18(20)21)4-12(13)16/h3-7H,1-2H3,(H,17,19).
What are the key properties of 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one?
5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one has a molecular weight of 432.07 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dibromo-4-nitrophenoxy)-3-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 172799506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).