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

C12H17BrN2O3 — CID 82989998

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one
SMILESCCC(CC)(CBr)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3/c1-3-12(4-2,8-13)9-14-6-5-11(16)10(7-14)15(17)18/h5-7H,3-4,8-9H2,1-2H3
InChIKeyPIMHFZDKCBXNKM-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.96
Rot. Bonds6

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

1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one (PubChem CID 82989998) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one
PubChem CID82989998
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one
SMILESCCC(CC)(CBr)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3/c1-3-12(4-2,8-13)9-14-6-5-11(16)10(7-14)15(17)18/h5-7H,3-4,8-9H2,1-2H3
InChIKeyPIMHFZDKCBXNKM-UHFFFAOYSA-N
XLogP2.96
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.96
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-ethylbutyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one (CID 82989998) is 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one is CCC(CC)(CBr)Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one?
The InChIKey is PIMHFZDKCBXNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-12(4-2,8-13)9-14-6-5-11(16)10(7-14)15(17)18/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one?
1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one has a molecular weight of 317.18 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82989998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).