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

C11H13BrN2O3 — CID 82992760

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(CC2(CBr)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c12-7-11(3-1-4-11)8-13-5-2-10(15)9(6-13)14(16)17/h2,5-6H,1,3-4,7-8H2
InChIKeyZUSMIWGUVFBSHE-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.32
Rot. Bonds4

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

1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one (PubChem CID 82992760) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one
PubChem CID82992760
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(CC2(CBr)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c12-7-11(3-1-4-11)8-13-5-2-10(15)9(6-13)14(16)17/h2,5-6H,1,3-4,7-8H2
InChIKeyZUSMIWGUVFBSHE-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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one (CID 82992760) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one is O=c1ccn(CC2(CBr)CCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one?
The InChIKey is ZUSMIWGUVFBSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-7-11(3-1-4-11)8-13-5-2-10(15)9(6-13)14(16)17/h2,5-6H,1,3-4,7-8H2.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-one?
1-[[1-(bromomethyl)cyclobutyl]methyl]-3-nitropyridin-4-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]-3-nitropyridin-4-one is sourced from PubChem (CID 82992760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).