1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one

C11H13BrN2O3 — CID 65007878

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1CC1(CBr)CCC1
InChIInChI=1S/C11H13BrN2O3/c12-7-11(4-1-5-11)8-13-6-9(14(16)17)2-3-10(13)15/h2-3,6H,1,4-5,7-8H2
InChIKeyLDANGOHQWCFMIS-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.32
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one

1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one (PubChem CID 65007878) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one
PubChem CID65007878
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1CC1(CBr)CCC1
InChIInChI=1S/C11H13BrN2O3/c12-7-11(4-1-5-11)8-13-6-9(14(16)17)2-3-10(13)15/h2-3,6H,1,4-5,7-8H2
InChIKeyLDANGOHQWCFMIS-UHFFFAOYSA-N
XLogP2.32
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.32
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

5-bromo-1-[[1-(bromomethyl)cyclopropyl]methyl]pyridin-2-one
CID 65008513
1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile
CID 130561273
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670
1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one
CID 75361820
3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one
CID 65008044
3-(5-nitro-2-oxo-1-pyridinyl)propanal
CID 63040006
3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one
CID 104505582
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
CID 82992289
1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole
CID 65008036
1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole
CID 65001777
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
CID 65007179
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 120857146

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one (CID 65007878) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one is O=c1ccc([N+](=O)[O-])cn1CC1(CBr)CCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one?
The InChIKey is LDANGOHQWCFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-7-11(4-1-5-11)8-13-6-9(14(16)17)2-3-10(13)15/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one?
1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one has a molecular weight of 301.14 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 65007878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).