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

C12H15BrN2O3 — CID 82990259

IUPAC1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(CC2(CBr)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c13-8-12(4-1-2-5-12)9-14-6-3-11(16)10(7-14)15(17)18/h3,6-7H,1-2,4-5,8-9H2
InChIKeyWLDJRXJSTXSCSD-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.71
Rot. Bonds4

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

1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one (PubChem CID 82990259) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one
PubChem CID82990259
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(CC2(CBr)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c13-8-12(4-1-2-5-12)9-14-6-3-11(16)10(7-14)15(17)18/h3,6-7H,1-2,4-5,8-9H2
InChIKeyWLDJRXJSTXSCSD-UHFFFAOYSA-N
XLogP2.71
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.71
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)cyclopentyl]methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one (CID 82990259) is 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one is O=c1ccn(CC2(CBr)CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one?
The InChIKey is WLDJRXJSTXSCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-8-12(4-1-2-5-12)9-14-6-3-11(16)10(7-14)15(17)18/h3,6-7H,1-2,4-5,8-9H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one?
1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one has a molecular weight of 315.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82990259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).