3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one

C11H12Br2N2O3 — CID 113359273

IUPAC3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(CC2(CBr)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12Br2N2O3/c12-6-11(2-1-3-11)7-14-4-8(13)10(16)9(5-14)15(17)18/h4-5H,1-3,6-7H2
InChIKeyVCSCWJVBADVCLK-UHFFFAOYSA-N
MW380.04 g/mol
LogP3.08
Rot. Bonds4

About 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one

3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one (PubChem CID 113359273) has the molecular formula C11H12Br2N2O3 and a molecular weight of 380.04 g/mol. Its IUPAC name is 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
PubChem CID113359273
Molecular FormulaC11H12Br2N2O3
Molecular Weight380.04 g/mol
Exact Mass377.92
IUPAC Name3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(CC2(CBr)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12Br2N2O3/c12-6-11(2-1-3-11)7-14-4-8(13)10(16)9(5-14)15(17)18/h4-5H,1-3,6-7H2
InChIKeyVCSCWJVBADVCLK-UHFFFAOYSA-N
XLogP3.08
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 53.08
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-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one
CID 103962151
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
CID 82992289
1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole
CID 65008036
1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one
CID 65007878
3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole
CID 65009948
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
CID 103961694
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
CID 103962147
1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one
CID 103962092
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
CID 103072915
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one (CID 113359273) is 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one is O=c1c(Br)cn(CC2(CBr)CCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one?
The InChIKey is VCSCWJVBADVCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O3/c12-6-11(2-1-3-11)7-14-4-8(13)10(16)9(5-14)15(17)18/h4-5H,1-3,6-7H2.
What are the key properties of 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one?
3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one has a molecular weight of 380.04 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one is sourced from PubChem (CID 113359273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).