3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H12N2O3 — CID 102821873

IUPAC3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1cc(C#CCCO)ccn1
InChIInChI=1S/C14H12N2O3/c17-6-2-1-3-9-4-5-15-12(7-9)16-13(18)10-8-11(10)14(16)19/h4-5,7,10-11,17H,2,6,8H2
InChIKeyMEYRAUKVAIHRMZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.32
Rot. Bonds2

About 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 102821873) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID102821873
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1cc(C#CCCO)ccn1
InChIInChI=1S/C14H12N2O3/c17-6-2-1-3-9-4-5-15-12(7-9)16-13(18)10-8-11(10)14(16)19/h4-5,7,10-11,17H,2,6,8H2
InChIKeyMEYRAUKVAIHRMZ-UHFFFAOYSA-N
XLogP0.32
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione
CID 107409865
1-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidin-2-one
CID 102821869
2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 102821898
3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781081
3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60814839
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-4-carboxylic acid
CID 114512335
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]cyclopentanecarboxamide
CID 102821245
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]ethanesulfonamide
CID 102821679
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 102821240
3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552224
4-[2-(methylsulfamoylamino)-4-pyridinyl]but-3-yn-1-ol
CID 102821691
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
CID 102821142

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 102821873) is 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1c1cc(C#CCCO)ccn1.
What is the InChIKey of 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is MEYRAUKVAIHRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-6-2-1-3-9-4-5-15-12(7-9)16-13(18)10-8-11(10)14(16)19/h4-5,7,10-11,17H,2,6,8H2.
What are the key properties of 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 256.26 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 102821873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).