4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile

C16H17N3O — CID 83207873

IUPAC4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(Cn2cc3c(c2)C(O)CCCC3)ccn1
InChIInChI=1S/C16H17N3O/c17-8-14-7-12(5-6-18-14)9-19-10-13-3-1-2-4-16(20)15(13)11-19/h5-7,10-11,16,20H,1-4,9H2
InChIKeyJURWPRVAMWUDIA-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.56
Rot. Bonds2

About 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile

4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile (PubChem CID 83207873) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile
PubChem CID83207873
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(Cn2cc3c(c2)C(O)CCCC3)ccn1
InChIInChI=1S/C16H17N3O/c17-8-14-7-12(5-6-18-14)9-19-10-13-3-1-2-4-16(20)15(13)11-19/h5-7,10-11,16,20H,1-4,9H2
InChIKeyJURWPRVAMWUDIA-UHFFFAOYSA-N
XLogP2.56
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile (CID 83207873) is 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile is N#Cc1cc(Cn2cc3c(c2)C(O)CCCC3)ccn1.
What is the InChIKey of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is JURWPRVAMWUDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-8-14-7-12(5-6-18-14)9-19-10-13-3-1-2-4-16(20)15(13)11-19/h5-7,10-11,16,20H,1-4,9H2.
What are the key properties of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 83207873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).