6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one

C15H18ClNO3 — CID 65158057

IUPAC6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)CCC3CCCO3)cc2N1
InChIInChI=1S/C15H18ClNO3/c16-12(5-4-11-2-1-7-19-11)10-3-6-14-13(8-10)17-15(18)9-20-14/h3,6,8,11-12H,1-2,4-5,7,9H2,(H,17,18)
InChIKeyHPIHMXYTOROYHA-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.26
Rot. Bonds4

About 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one

6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 65158057) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
PubChem CID65158057
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)CCC3CCCO3)cc2N1
InChIInChI=1S/C15H18ClNO3/c16-12(5-4-11-2-1-7-19-11)10-3-6-14-13(8-10)17-15(18)9-20-14/h3,6,8,11-12H,1-2,4-5,7,9H2,(H,17,18)
InChIKeyHPIHMXYTOROYHA-UHFFFAOYSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65158100
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 62213203
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydro-2-benzofuran
CID 65157835
6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086253
7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 106494007
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254
5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran
CID 63951987
6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086056

Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one (CID 65158057) is 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(Cl)CCC3CCCO3)cc2N1.
What is the InChIKey of 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HPIHMXYTOROYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-12(5-4-11-2-1-7-19-11)10-3-6-14-13(8-10)17-15(18)9-20-14/h3,6,8,11-12H,1-2,4-5,7,9H2,(H,17,18).
What are the key properties of 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one?
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 295.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 65158057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).