3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile

C19H18ClN3 — CID 146606523

IUPAC3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile
SMILESCC(CCC(C)c1cnc(C#N)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H18ClN3/c1-13(16-7-5-15(10-21)6-8-16)3-4-14(2)17-9-18(20)19(11-22)23-12-17/h5-9,12-14H,3-4H2,1-2H3
InChIKeyJLDNQEUHRVNNCY-UHFFFAOYSA-N
MW323.83 g/mol
LogP5.17
Rot. Bonds5

About 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile

3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile (PubChem CID 146606523) has the molecular formula C19H18ClN3 and a molecular weight of 323.83 g/mol. Its IUPAC name is 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile
PubChem CID146606523
Molecular FormulaC19H18ClN3
Molecular Weight323.83 g/mol
Exact Mass323.12
IUPAC Name3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile
SMILESCC(CCC(C)c1cnc(C#N)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C19H18ClN3/c1-13(16-7-5-15(10-21)6-8-16)3-4-14(2)17-9-18(20)19(11-22)23-12-17/h5-9,12-14H,3-4H2,1-2H3
InChIKeyJLDNQEUHRVNNCY-UHFFFAOYSA-N
XLogP5.17
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.83
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile
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4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
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6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile
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3-chloro-5-prop-1-enylpyridine-2-carbonitrile
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3-chloro-5-iodopyridine-2-carbonitrile
CID 133059354
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile
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4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile
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CID 112717908

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile (CID 146606523) is 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile is CC(CCC(C)c1cnc(C#N)c(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile?
The InChIKey is JLDNQEUHRVNNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3/c1-13(16-7-5-15(10-21)6-8-16)3-4-14(2)17-9-18(20)19(11-22)23-12-17/h5-9,12-14H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile?
3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile has a molecular weight of 323.83 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 146606523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).