6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one

C14H8Cl3NO2 — CID 61086643

IUPAC6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(Cl)cc(Cl)c3)cc2o1
InChIInChI=1S/C14H8Cl3NO2/c15-9-3-8(4-10(16)6-9)13(17)7-1-2-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19)
InChIKeyQHCPQZCZTHQUMI-UHFFFAOYSA-N
MW328.58 g/mol
LogP4.76
Rot. Bonds2

About 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61086643) has the molecular formula C14H8Cl3NO2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61086643
Molecular FormulaC14H8Cl3NO2
Molecular Weight328.58 g/mol
Exact Mass326.96
IUPAC Name6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(Cl)cc(Cl)c3)cc2o1
InChIInChI=1S/C14H8Cl3NO2/c15-9-3-8(4-10(16)6-9)13(17)7-1-2-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19)
InChIKeyQHCPQZCZTHQUMI-UHFFFAOYSA-N
XLogP4.76
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61084010
6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 81476085
6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61084408
6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
CID 61084407
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114996939
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 61086643) is 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)c3cc(Cl)cc(Cl)c3)cc2o1.
What is the InChIKey of 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is QHCPQZCZTHQUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NO2/c15-9-3-8(4-10(16)6-9)13(17)7-1-2-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19).
What are the key properties of 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 328.58 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61086643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).