6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one

C14H16ClNO2 — CID 62300567

IUPAC6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)C3CC3C)ccc21
InChIInChI=1S/C14H16ClNO2/c1-3-16-11-5-4-9(7-12(11)18-14(16)17)13(15)10-6-8(10)2/h4-5,7-8,10,13H,3,6H2,1-2H3
InChIKeySPAYOTWWMNPHLA-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.55
Rot. Bonds3

About 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one

6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 62300567) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID62300567
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)C3CC3C)ccc21
InChIInChI=1S/C14H16ClNO2/c1-3-16-11-5-4-9(7-12(11)18-14(16)17)13(15)10-6-8(10)2/h4-5,7-8,10,13H,3,6H2,1-2H3
InChIKeySPAYOTWWMNPHLA-UHFFFAOYSA-N
XLogP3.55
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63443953
6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62907110
6-(1-chloro-2-cyclopropylpropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 83148970
6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 114826967
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-[cyclopropyl(methylamino)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298981
6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79976593
6-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300045
6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62299166
3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79809055
6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62805478

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 62300567) is 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Cl)C3CC3C)ccc21.
What is the InChIKey of 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is SPAYOTWWMNPHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-3-16-11-5-4-9(7-12(11)18-14(16)17)13(15)10-6-8(10)2/h4-5,7-8,10,13H,3,6H2,1-2H3.
What are the key properties of 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 265.74 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).