3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one

C12H14Br2N2O4 — CID 104505582

IUPAC3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1CC1(CBr)CCOCC1
InChIInChI=1S/C12H14Br2N2O4/c13-7-12(1-3-20-4-2-12)8-15-6-9(16(18)19)5-10(14)11(15)17/h5-6H,1-4,7-8H2
InChIKeyALQSHUJBLMNZQK-UHFFFAOYSA-N
MW410.06 g/mol
LogP2.71
Rot. Bonds4

About 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one

3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one (PubChem CID 104505582) has the molecular formula C12H14Br2N2O4 and a molecular weight of 410.06 g/mol. Its IUPAC name is 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one
PubChem CID104505582
Molecular FormulaC12H14Br2N2O4
Molecular Weight410.06 g/mol
Exact Mass407.93
IUPAC Name3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1CC1(CBr)CCOCC1
InChIInChI=1S/C12H14Br2N2O4/c13-7-12(1-3-20-4-2-12)8-15-6-9(16(18)19)5-10(14)11(15)17/h5-6H,1-4,7-8H2
InChIKeyALQSHUJBLMNZQK-UHFFFAOYSA-N
XLogP2.71
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
5-nitro-1-[[4-(sulfanylmethyl)oxan-4-yl]methyl]pyrimidin-2-one
CID 104697415
1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one
CID 65007878
3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione
CID 65006535
3-bromo-1-[2-(cyclopropylamino)ethyl]-5-nitropyridin-2-one
CID 113420334
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde
CID 104505923
3-bromo-5-nitro-1-[2-(propylamino)ethyl]pyridin-2-one
CID 113420333

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one (CID 104505582) is 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one is O=c1c(Br)cc([N+](=O)[O-])cn1CC1(CBr)CCOCC1.
What is the InChIKey of 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is ALQSHUJBLMNZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O4/c13-7-12(1-3-20-4-2-12)8-15-6-9(16(18)19)5-10(14)11(15)17/h5-6H,1-4,7-8H2.
What are the key properties of 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one?
3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 410.06 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 104505582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).