1-but-3-ynyl-3,4-dihydroquinoxalin-2-one

C12H12N2O — CID 63643833

IUPAC1-but-3-ynyl-3,4-dihydroquinoxalin-2-one
SMILESC#CCCN1C(=O)CNc2ccccc21
InChIInChI=1S/C12H12N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-9-12(14)15/h1,4-7,13H,3,8-9H2
InChIKeyTTXVBCSDOAZDNL-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.47
Rot. Bonds2

About 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one

1-but-3-ynyl-3,4-dihydroquinoxalin-2-one (PubChem CID 63643833) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name1-but-3-ynyl-3,4-dihydroquinoxalin-2-one
PubChem CID63643833
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-but-3-ynyl-3,4-dihydroquinoxalin-2-one
SMILESC#CCCN1C(=O)CNc2ccccc21
InChIInChI=1S/C12H12N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-9-12(14)15/h1,4-7,13H,3,8-9H2
InChIKeyTTXVBCSDOAZDNL-UHFFFAOYSA-N
XLogP1.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydroxyquinoxaline
CID 27491
4-Propanoyl-1,2,3,4-tetrahydroquinoxalin-2-one
CID 8551010
1,2,3,4-Tetrahydroquinoxaline
CID 77028
1,4-Dimethylquinoxaline-2,3-dione
CID 351421
2(1H)-Quinoxalinone, 3,4-dihydro-
CID 185949
Quinoxalinone deriv. 6a
CID 5327791
3-(2-Cyclopropylethynyl)-4-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 5327792
Quinoxalinone deriv. 6d
CID 5327794
Quinoxalinone deriv. 6e
CID 5327795
Quinoxalinone deriv. 6f
CID 5327796
1,2,3,3a-Tetrahydropyrrolo[1,2-a]quinoxalin-4(5h)-one
CID 3127917
1-Methyl-1,2,3,4-tetrahydroquinoxaline
CID 215850

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one?
The IUPAC name of 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one (CID 63643833) is 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one.
What is the SMILES notation for 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one?
The canonical SMILES for 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one is C#CCCN1C(=O)CNc2ccccc21.
What is the InChIKey of 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one?
The InChIKey is TTXVBCSDOAZDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-9-12(14)15/h1,4-7,13H,3,8-9H2.
What are the key properties of 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one?
1-but-3-ynyl-3,4-dihydroquinoxalin-2-one has a molecular weight of 200.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,4-dihydroquinoxalin-2-one is sourced from PubChem (CID 63643833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).