1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile

C9H9N2O+ — CID 164587546

IUPAC1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc2c([n+](O)c1)CCC2
InChIInChI=1S/C9H9N2O/c10-5-7-4-8-2-1-3-9(8)11(12)6-7/h4,6,12H,1-3H2/q+1
InChIKeyQLJKDIVPLHUAMD-UHFFFAOYSA-N
MW161.18 g/mol
LogP0.57
Rot. Bonds

About 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile

1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile (PubChem CID 164587546) has the molecular formula C9H9N2O+ and a molecular weight of 161.18 g/mol. Its IUPAC name is 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile
PubChem CID164587546
Molecular FormulaC9H9N2O+
Molecular Weight161.18 g/mol
Exact Mass161.07
IUPAC Name1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc2c([n+](O)c1)CCC2
InChIInChI=1S/C9H9N2O/c10-5-7-4-8-2-1-3-9(8)11(12)6-7/h4,6,12H,1-3H2/q+1
InChIKeyQLJKDIVPLHUAMD-UHFFFAOYSA-N
XLogP0.57
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 166728153
5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 71371462
5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile
CID 102408738
4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117419069
8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272
tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-dicarbonitrile
CID 102170033
(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 146658438
4-(1,2,3,4-tetrahydroquinolin-6-yl)benzonitrile
CID 23004946
1,5,6,7,8,9-hexahydrocyclohepta[f]indole-3-carbonitrile
CID 83984777
5-[2-[4-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]phenyl]ethynyl]-2,3-dihydro-1H-indene
CID 59146823
6-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carbonitrile
CID 82114384
5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 131174975

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile?
The IUPAC name of 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile (CID 164587546) is 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile is N#Cc1cc2c([n+](O)c1)CCC2.
What is the InChIKey of 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile?
The InChIKey is QLJKDIVPLHUAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O/c10-5-7-4-8-2-1-3-9(8)11(12)6-7/h4,6,12H,1-3H2/q+1.
What are the key properties of 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile?
1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile has a molecular weight of 161.18 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 164587546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).