5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C18H21BrN2O2 — CID 76671583

IUPAC5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCCCC(CC(=NO)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O2/c1-3-4-14(13-5-8-16(19)9-6-13)11-17(20-23)15-7-10-18(22)21(2)12-15/h5-10,12,14,23H,3-4,11H2,1-2H3
InChIKeyNGEZFKWKVAGSEA-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.30
Rot. Bonds6

About 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 76671583) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID76671583
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCCCC(CC(=NO)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O2/c1-3-4-14(13-5-8-16(19)9-6-13)11-17(20-23)15-7-10-18(22)21(2)12-15/h5-10,12,14,23H,3-4,11H2,1-2H3
InChIKeyNGEZFKWKVAGSEA-UHFFFAOYSA-N
XLogP4.30
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 76671583) is 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is CCCC(CC(=NO)c1ccc(=O)n(C)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is NGEZFKWKVAGSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-3-4-14(13-5-8-16(19)9-6-13)11-17(20-23)15-7-10-18(22)21(2)12-15/h5-10,12,14,23H,3-4,11H2,1-2H3.
What are the key properties of 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 377.28 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 76671583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).