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

C13H17BrN2O3 — CID 82992289

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(CC2(CBr)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c14-9-13(5-2-1-3-6-13)10-15-7-4-12(17)11(8-15)16(18)19/h4,7-8H,1-3,5-6,9-10H2
InChIKeyLQPJFSMULWGNPJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.10
Rot. Bonds4

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

1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one (PubChem CID 82992289) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
PubChem CID82992289
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(CC2(CBr)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c14-9-13(5-2-1-3-6-13)10-15-7-4-12(17)11(8-15)16(18)19/h4,7-8H,1-3,5-6,9-10H2
InChIKeyLQPJFSMULWGNPJ-UHFFFAOYSA-N
XLogP3.10
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.10
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)cyclohexyl]methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one (CID 82992289) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one is O=c1ccn(CC2(CBr)CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one?
The InChIKey is LQPJFSMULWGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-9-13(5-2-1-3-6-13)10-15-7-4-12(17)11(8-15)16(18)19/h4,7-8H,1-3,5-6,9-10H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one?
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one has a molecular weight of 329.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82992289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).