2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile

C17H18N3O+ — CID 6920533

IUPAC2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
SMILESN#Cc1c(N)[nH+]c2c(c1-c1ccc(O)cc1)CCCCC2
InChIInChI=1S/C17H17N3O/c18-10-14-16(11-6-8-12(21)9-7-11)13-4-2-1-3-5-15(13)20-17(14)19/h6-9,21H,1-5H2,(H2,19,20)/p+1
InChIKeyKCFRXSGLNRSCOI-UHFFFAOYSA-O
MW280.35 g/mol
LogP2.60
Rot. Bonds1

About 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile

2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile (PubChem CID 6920533) has the molecular formula C17H18N3O+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
PubChem CID6920533
Molecular FormulaC17H18N3O+
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
SMILESN#Cc1c(N)[nH+]c2c(c1-c1ccc(O)cc1)CCCCC2
InChIInChI=1S/C17H17N3O/c18-10-14-16(11-6-8-12(21)9-7-11)13-4-2-1-3-5-15(13)20-17(14)19/h6-9,21H,1-5H2,(H2,19,20)/p+1
InChIKeyKCFRXSGLNRSCOI-UHFFFAOYSA-O
XLogP2.60
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4743639
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2-amino-4-(4-hydroxyphenyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 3603324
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4752778
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 4739442
2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 27209471
2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6962416
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 4749054
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-amino-4-(4-hydroxyphenyl)-6-[(1S)-2-oxocyclohexyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2055802

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile (CID 6920533) is 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile is N#Cc1c(N)[nH+]c2c(c1-c1ccc(O)cc1)CCCCC2.
What is the InChIKey of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile?
The InChIKey is KCFRXSGLNRSCOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O/c18-10-14-16(11-6-8-12(21)9-7-11)13-4-2-1-3-5-15(13)20-17(14)19/h6-9,21H,1-5H2,(H2,19,20)/p+1.
What are the key properties of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile?
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 6920533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).