4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile

C35H49ClN4O2 — CID 160967852

IUPAC4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile
SMILESC.CC.CC.CC.CC.N#Cc1cc(Cl)ccn1.N#Cc1cc(OCc2ccccc2)ccn1.OCc1ccccc1
InChIInChI=1S/C13H10N2O.C7H8O.C6H3ClN2.4C2H6.CH4/c14-9-12-8-13(6-7-15-12)16-10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;7-5-1-2-9-6(3-5)4-8;4*1-2;/h1-8H,10H2;1-5,8H,6H2;1-3H;4*1-2H3;1H4
InChIKeySXVZWCOWIPJKEJ-UHFFFAOYSA-N
MW593.26 g/mol
LogP10.06
Rot. Bonds4

About 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile

4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile (PubChem CID 160967852) has the molecular formula C35H49ClN4O2 and a molecular weight of 593.26 g/mol. Its IUPAC name is 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile.

Molecular Properties

Compound Name4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile
PubChem CID160967852
Molecular FormulaC35H49ClN4O2
Molecular Weight593.26 g/mol
Exact Mass592.35
IUPAC Name4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile
SMILESC.CC.CC.CC.CC.N#Cc1cc(Cl)ccn1.N#Cc1cc(OCc2ccccc2)ccn1.OCc1ccccc1
InChIInChI=1S/C13H10N2O.C7H8O.C6H3ClN2.4C2H6.CH4/c14-9-12-8-13(6-7-15-12)16-10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;7-5-1-2-9-6(3-5)4-8;4*1-2;/h1-8H,10H2;1-5,8H,6H2;1-3H;4*1-2H3;1H4
InChIKeySXVZWCOWIPJKEJ-UHFFFAOYSA-N
XLogP10.06
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.26
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile?
The IUPAC name of 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile (CID 160967852) is 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile.
What is the SMILES notation for 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile?
The canonical SMILES for 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile is C.CC.CC.CC.CC.N#Cc1cc(Cl)ccn1.N#Cc1cc(OCc2ccccc2)ccn1.OCc1ccccc1.
What is the InChIKey of 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile?
The InChIKey is SXVZWCOWIPJKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O.C7H8O.C6H3ClN2.4C2H6.CH4/c14-9-12-8-13(6-7-15-12)16-10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;7-5-1-2-9-6(3-5)4-8;4*1-2;/h1-8H,10H2;1-5,8H,6H2;1-3H;4*1-2H3;1H4.
What are the key properties of 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile?
4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile has a molecular weight of 593.26 g/mol, XLogP of 10.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridine-2-carbonitrile;ethane;methane;phenylmethanol;4-phenylmethoxypyridine-2-carbonitrile is sourced from PubChem (CID 160967852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).