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

C14H18Br2N2O3 — CID 103961697

IUPAC3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(CC2(CBr)CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18Br2N2O3/c15-9-14(5-3-1-2-4-6-14)10-17-7-11(16)13(19)12(8-17)18(20)21/h7-8H,1-6,9-10H2
InChIKeyQMDCBOXUIUOWJJ-UHFFFAOYSA-N
MW422.12 g/mol
LogP4.25
Rot. Bonds4

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

3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one (PubChem CID 103961697) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one
PubChem CID103961697
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC Name3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(CC2(CBr)CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18Br2N2O3/c15-9-14(5-3-1-2-4-6-14)10-17-7-11(16)13(19)12(8-17)18(20)21/h7-8H,1-6,9-10H2
InChIKeyQMDCBOXUIUOWJJ-UHFFFAOYSA-N
XLogP4.25
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.25
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 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one (CID 103961697) is 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one is O=c1c(Br)cn(CC2(CBr)CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one?
The InChIKey is QMDCBOXUIUOWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c15-9-14(5-3-1-2-4-6-14)10-17-7-11(16)13(19)12(8-17)18(20)21/h7-8H,1-6,9-10H2.
What are the key properties of 3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one?
3-bromo-1-[[1-(bromomethyl)cycloheptyl]methyl]-5-nitropyridin-4-one has a molecular weight of 422.12 g/mol, XLogP of 4.25, 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)cycloheptyl]methyl]-5-nitropyridin-4-one is sourced from PubChem (CID 103961697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).