3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one

C11H14Br2N2O3 — CID 103961694

IUPAC3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
SMILESCC(C)C(CBr)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14Br2N2O3/c1-7(2)8(3-12)4-14-5-9(13)11(16)10(6-14)15(17)18/h5-8H,3-4H2,1-2H3
InChIKeyXYJHMDNVVAQNKK-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.19
Rot. Bonds5

About 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one

3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one (PubChem CID 103961694) has the molecular formula C11H14Br2N2O3 and a molecular weight of 382.05 g/mol. Its IUPAC name is 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
PubChem CID103961694
Molecular FormulaC11H14Br2N2O3
Molecular Weight382.05 g/mol
Exact Mass379.94
IUPAC Name3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
SMILESCC(C)C(CBr)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14Br2N2O3/c1-7(2)8(3-12)4-14-5-9(13)11(16)10(6-14)15(17)18/h5-8H,3-4H2,1-2H3
InChIKeyXYJHMDNVVAQNKK-UHFFFAOYSA-N
XLogP3.19
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
CID 113359273
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
CID 103072915
3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
CID 103962147
3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
CID 115701820
3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one
CID 103962151
2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
CID 103961620
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
CID 116519285
1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one
CID 103962092
3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one
CID 104506101

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one (CID 103961694) is 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one is CC(C)C(CBr)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one?
The InChIKey is XYJHMDNVVAQNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2O3/c1-7(2)8(3-12)4-14-5-9(13)11(16)10(6-14)15(17)18/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one?
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one has a molecular weight of 382.05 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one is sourced from PubChem (CID 103961694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).