1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one

C14H18INO2 — CID 142265057

IUPAC1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one
SMILESCC(C)CC(CI)C(=O)c1nc2c(o1)CCC=C2
InChIInChI=1S/C14H18INO2/c1-9(2)7-10(8-15)13(17)14-16-11-5-3-4-6-12(11)18-14/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyRFRQQDKZQGSQLP-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.91
Rot. Bonds5

About 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one

1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one (PubChem CID 142265057) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one
PubChem CID142265057
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one
SMILESCC(C)CC(CI)C(=O)c1nc2c(o1)CCC=C2
InChIInChI=1S/C14H18INO2/c1-9(2)7-10(8-15)13(17)14-16-11-5-3-4-6-12(11)18-14/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyRFRQQDKZQGSQLP-UHFFFAOYSA-N
XLogP3.91
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363971
2,5-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363986
5-Butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole
CID 91464198
2-methyl-6,6a-dihydro-5aH-cyclopropa[g][1,3]benzoxazole
CID 117634161
2-Ethyl-6,7-dihydro-1,3-benzoxazole
CID 123666826
ethane;2-methyl-7,8-dihydro-6H-cyclohepta[d][1,3]oxazole
CID 142256796
Ethane;2-methyl-6,7-dihydro-1,3-benzoxazole
CID 142959407
2-Methyl-6,7-dihydro-1,3-benzoxazole
CID 142959408
2,6-Dimethyl-6,7-dihydro-1,3-benzoxazole;ethane
CID 142986992
CID 143028053
CID 143028053
2,7-dimethyl-7,8-dihydro-6H-cyclohepta[d][1,3]oxazole;ethane;methane
CID 143503576
5-Ethyl-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 143588222

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one?
The IUPAC name of 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one (CID 142265057) is 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one?
The canonical SMILES for 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one is CC(C)CC(CI)C(=O)c1nc2c(o1)CCC=C2.
What is the InChIKey of 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one?
The InChIKey is RFRQQDKZQGSQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-9(2)7-10(8-15)13(17)14-16-11-5-3-4-6-12(11)18-14/h3,5,9-10H,4,6-8H2,1-2H3.
What are the key properties of 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one?
1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one has a molecular weight of 359.21 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one is sourced from PubChem (CID 142265057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).