7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine

C11H11NO — CID 130133273

IUPAC7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESC#Cc1ccc2c(c1)OCCN2C
InChIInChI=1S/C11H11NO/c1-3-9-4-5-10-11(8-9)13-7-6-12(10)2/h1,4-5,8H,6-7H2,2H3
InChIKeyAQKCMMLRBXFSAX-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.50
Rot. Bonds

About 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine

7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 130133273) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID130133273
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESC#Cc1ccc2c(c1)OCCN2C
InChIInChI=1S/C11H11NO/c1-3-9-4-5-10-11(8-9)13-7-6-12(10)2/h1,4-5,8H,6-7H2,2H3
InChIKeyAQKCMMLRBXFSAX-UHFFFAOYSA-N
XLogP1.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 130133273) is 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine is C#Cc1ccc2c(c1)OCCN2C.
What is the InChIKey of 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is AQKCMMLRBXFSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-9-4-5-10-11(8-9)13-7-6-12(10)2/h1,4-5,8H,6-7H2,2H3.
What are the key properties of 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 173.21 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 130133273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).