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

C16H14ClNO2 — CID 62298792

IUPAC6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cccc(C(Cl)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C16H14ClNO2/c1-10-4-3-5-11(8-10)15(17)12-6-7-13-14(9-12)20-16(19)18(13)2/h3-9,15H,1-2H3
InChIKeyQTHCOTLAHQKQHP-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.77
Rot. Bonds2

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

6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62298792) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62298792
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cccc(C(Cl)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C16H14ClNO2/c1-10-4-3-5-11(8-10)15(17)12-6-7-13-14(9-12)20-16(19)18(13)2/h3-9,15H,1-2H3
InChIKeyQTHCOTLAHQKQHP-UHFFFAOYSA-N
XLogP3.77
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 62298792) is 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cc1cccc(C(Cl)c2ccc3c(c2)oc(=O)n3C)c1.
What is the InChIKey of 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is QTHCOTLAHQKQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-10-4-3-5-11(8-10)15(17)12-6-7-13-14(9-12)20-16(19)18(13)2/h3-9,15H,1-2H3.
What are the key properties of 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 287.75 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62298792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).