6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile

C12H13N3 — CID 153319600

IUPAC6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile
SMILESCC(C)(C)c1cc2[nH]ccc2c(C#N)n1
InChIInChI=1S/C12H13N3/c1-12(2,3)11-6-9-8(4-5-14-9)10(7-13)15-11/h4-6,14H,1-3H3
InChIKeyAJXZJEKVZOCXNP-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.73
Rot. Bonds

About 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile

6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile (PubChem CID 153319600) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile
PubChem CID153319600
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile
SMILESCC(C)(C)c1cc2[nH]ccc2c(C#N)n1
InChIInChI=1S/C12H13N3/c1-12(2,3)11-6-9-8(4-5-14-9)10(7-13)15-11/h4-6,14H,1-3H3
InChIKeyAJXZJEKVZOCXNP-UHFFFAOYSA-N
XLogP2.73
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile?
The IUPAC name of 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile (CID 153319600) is 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile is CC(C)(C)c1cc2[nH]ccc2c(C#N)n1.
What is the InChIKey of 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile?
The InChIKey is AJXZJEKVZOCXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-12(2,3)11-6-9-8(4-5-14-9)10(7-13)15-11/h4-6,14H,1-3H3.
What are the key properties of 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile?
6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile is sourced from PubChem (CID 153319600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).