ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile

C11H13N3 — CID 91517846

IUPACethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
SMILESCC.N#CCc1c[nH]c2ncccc12
InChIInChI=1S/C9H7N3.C2H6/c10-4-3-7-6-12-9-8(7)2-1-5-11-9;1-2/h1-2,5-6H,3H2,(H,11,12);1-2H3
InChIKeyLJSHKIBSQCBLLL-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.66
Rot. Bonds1

About ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile

ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile (PubChem CID 91517846) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
PubChem CID91517846
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Nameethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
SMILESCC.N#CCc1c[nH]c2ncccc12
InChIInChI=1S/C9H7N3.C2H6/c10-4-3-7-6-12-9-8(7)2-1-5-11-9;1-2/h1-2,5-6H,3H2,(H,11,12);1-2H3
InChIKeyLJSHKIBSQCBLLL-UHFFFAOYSA-N
XLogP2.66
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
2-(methylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile
CID 174302210
3-[(Z)-but-2-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 142204589
3-(5-bromopentyl)-1H-pyrrolo[2,3-b]pyridine
CID 59362853
CID 89301473
CID 89301473
ethane;1H-pyrrolo[2,3-b]pyridin-3-amine
CID 142426313
4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile
CID 66415469
3-[(3-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58086816
2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91440904
1-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)cyclopentan-1-amine
CID 66413706
3-(azidomethyl)-1H-pyrrolo[2,3-b]pyridine
CID 86671429
2,2-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)cyclopropan-1-amine
CID 66415076

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
The IUPAC name of ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile (CID 91517846) is ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile.
What is the SMILES notation for ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
The canonical SMILES for ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile is CC.N#CCc1c[nH]c2ncccc12.
What is the InChIKey of ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
The InChIKey is LJSHKIBSQCBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3.C2H6/c10-4-3-7-6-12-9-8(7)2-1-5-11-9;1-2/h1-2,5-6H,3H2,(H,11,12);1-2H3.
What are the key properties of ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile has a molecular weight of 187.25 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile is sourced from PubChem (CID 91517846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).