4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one

C13H13NO2 — CID 63657858

IUPAC4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
SMILESC#CCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C13H13NO2/c1-3-4-9-14-11-7-5-6-8-12(11)16-10(2)13(14)15/h1,5-8,10H,4,9H2,2H3
InChIKeyIYESJSLFBKPVMO-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.82
Rot. Bonds2

About 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one

4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one (PubChem CID 63657858) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
PubChem CID63657858
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
SMILESC#CCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C13H13NO2/c1-3-4-9-14-11-7-5-6-8-12(11)16-10(2)13(14)15/h1,5-8,10H,4,9H2,2H3
InChIKeyIYESJSLFBKPVMO-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benoxacor
CID 62306
6-amino-7-fluoro-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 11160323
AC-260584
CID 9928284
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
2H-1,4-benzoxazin-3(4H)-one
CID 72757
8-((6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 102008720
2H-1,4-Benzoxazin-3(4H)-one, 4-hydroxy-
CID 69865
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
4H-Benzo[1,4]oxazin-3-one, 4-(2-morpholin-4-yl-2-oxoethyl)-
CID 758044
Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 31090
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6483753

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one (CID 63657858) is 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one is C#CCCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is IYESJSLFBKPVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-4-9-14-11-7-5-6-8-12(11)16-10(2)13(14)15/h1,5-8,10H,4,9H2,2H3.
What are the key properties of 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one?
4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 215.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 63657858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).