2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole

C14H14ClNO — CID 135075594

IUPAC2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(C#CCCCCCl)nc2c1
InChIInChI=1S/C14H14ClNO/c1-11-7-8-13-12(10-11)16-14(17-13)6-4-2-3-5-9-15/h7-8,10H,2-3,5,9H2,1H3
InChIKeyVHIODTSCGXCPBR-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.90
Rot. Bonds3

About 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole

2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole (PubChem CID 135075594) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole
PubChem CID135075594
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(C#CCCCCCl)nc2c1
InChIInChI=1S/C14H14ClNO/c1-11-7-8-13-12(10-11)16-14(17-13)6-4-2-3-5-9-15/h7-8,10H,2-3,5,9H2,1H3
InChIKeyVHIODTSCGXCPBR-UHFFFAOYSA-N
XLogP3.90
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole (CID 135075594) is 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole is Cc1ccc2oc(C#CCCCCCl)nc2c1.
What is the InChIKey of 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole?
The InChIKey is VHIODTSCGXCPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-11-7-8-13-12(10-11)16-14(17-13)6-4-2-3-5-9-15/h7-8,10H,2-3,5,9H2,1H3.
What are the key properties of 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole?
2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole has a molecular weight of 247.72 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohex-1-ynyl)-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 135075594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).