(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol

C12H12N2O — CID 66416644

IUPAC(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCC#CCn1cc(CO)c2cccnc21
InChIInChI=1S/C12H12N2O/c1-2-3-7-14-8-10(9-15)11-5-4-6-13-12(11)14/h4-6,8,15H,7,9H2,1H3
InChIKeyGDIUDQNUOMUYDM-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.55
Rot. Bonds2

About (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol

(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 66416644) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID66416644
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCC#CCn1cc(CO)c2cccnc21
InChIInChI=1S/C12H12N2O/c1-2-3-7-14-8-10(9-15)11-5-4-6-13-12(11)14/h4-6,8,15H,7,9H2,1H3
InChIKeyGDIUDQNUOMUYDM-UHFFFAOYSA-N
XLogP1.55
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol (CID 66416644) is (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol is CC#CCn1cc(CO)c2cccnc21.
What is the InChIKey of (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is GDIUDQNUOMUYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-3-7-14-8-10(9-15)11-5-4-6-13-12(11)14/h4-6,8,15H,7,9H2,1H3.
What are the key properties of (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol?
(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 200.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 66416644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).