1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one

C14H21BrN2O3 — CID 82991833

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one
SMILESCCCC(CBr)(CCC)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21BrN2O3/c1-3-6-14(10-15,7-4-2)11-16-8-5-13(18)12(9-16)17(19)20/h5,8-9H,3-4,6-7,10-11H2,1-2H3
InChIKeyZCGOXPRRYPCAOZ-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.74
Rot. Bonds8

About 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one

1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one (PubChem CID 82991833) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one
PubChem CID82991833
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one
SMILESCCCC(CBr)(CCC)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21BrN2O3/c1-3-6-14(10-15,7-4-2)11-16-8-5-13(18)12(9-16)17(19)20/h5,8-9H,3-4,6-7,10-11H2,1-2H3
InChIKeyZCGOXPRRYPCAOZ-UHFFFAOYSA-N
XLogP3.74
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.74
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-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one (CID 82991833) is 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one is CCCC(CBr)(CCC)Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one?
The InChIKey is ZCGOXPRRYPCAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-3-6-14(10-15,7-4-2)11-16-8-5-13(18)12(9-16)17(19)20/h5,8-9H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one?
1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one has a molecular weight of 345.24 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82991833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).