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

C16H20ClNO2 — CID 107182046

IUPAC6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCC1(C)CCCCC1C(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H20ClNO2/c1-16(2)8-4-3-5-11(16)14(17)10-6-7-12-13(9-10)20-15(19)18-12/h6-7,9,11,14H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyQZJLMJFNMGEAPT-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.62
Rot. Bonds2

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

6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 107182046) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID107182046
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCC1(C)CCCCC1C(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H20ClNO2/c1-16(2)8-4-3-5-11(16)14(17)10-6-7-12-13(9-10)20-15(19)18-12/h6-7,9,11,14H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyQZJLMJFNMGEAPT-UHFFFAOYSA-N
XLogP4.62
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.62
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-(2-methylcyclopentyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107182047
6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62214454
6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 63015275
6-[(2,2-dimethylcyclopropyl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 107001061
5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 107182362
5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
CID 107181961
4-[chloro-(2,2-dimethylcyclopentyl)methyl]-1,2-diethylbenzene
CID 107182565
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-(2-methylpropyl)benzene
CID 107181911
6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one
CID 63441549
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-(3-cyclohexyl-1-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 61089171

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one (CID 107182046) is 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one is CC1(C)CCCCC1C(Cl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is QZJLMJFNMGEAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-16(2)8-4-3-5-11(16)14(17)10-6-7-12-13(9-10)20-15(19)18-12/h6-7,9,11,14H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 293.79 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 107182046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).