2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile

C28H32ClNO2 — CID 158589542

IUPAC2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile
SMILESCC(C#N)c1ccc(CC2CCCC2=O)cc1.O=C1CCCC1Cc1ccc(CCl)cc1
InChIInChI=1S/C15H17NO.C13H15ClO/c1-11(10-16)13-7-5-12(6-8-13)9-14-3-2-4-15(14)17;14-9-11-6-4-10(5-7-11)8-12-2-1-3-13(12)15/h5-8,11,14H,2-4,9H2,1H3;4-7,12H,1-3,8-9H2
InChIKeyHUGSZXHHGNMHPY-UHFFFAOYSA-N
MW450.02 g/mol
LogP6.56
Rot. Bonds6

About 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile

2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile (PubChem CID 158589542) has the molecular formula C28H32ClNO2 and a molecular weight of 450.02 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile
PubChem CID158589542
Molecular FormulaC28H32ClNO2
Molecular Weight450.02 g/mol
Exact Mass449.21
IUPAC Name2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile
SMILESCC(C#N)c1ccc(CC2CCCC2=O)cc1.O=C1CCCC1Cc1ccc(CCl)cc1
InChIInChI=1S/C15H17NO.C13H15ClO/c1-11(10-16)13-7-5-12(6-8-13)9-14-3-2-4-15(14)17;14-9-11-6-4-10(5-7-11)8-12-2-1-3-13(12)15/h5-8,11,14H,2-4,9H2,1H3;4-7,12H,1-3,8-9H2
InChIKeyHUGSZXHHGNMHPY-UHFFFAOYSA-N
XLogP6.56
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.02
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate
CID 173000744
2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
CID 118474303
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735846
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735844
2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate
CID 174804298
(2S)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 124846636
(2S)-N-[(1S)-2-hydroxy-1-phenylethyl]-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 124846639
(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 110204106
2-[[4-(2-phenoxypropoxy)phenyl]methyl]cyclohexan-1-one
CID 11724709
(2S)-N-(1-methylpyrazol-4-yl)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 97265690

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile?
The IUPAC name of 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile (CID 158589542) is 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile.
What is the SMILES notation for 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile?
The canonical SMILES for 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile is CC(C#N)c1ccc(CC2CCCC2=O)cc1.O=C1CCCC1Cc1ccc(CCl)cc1.
What is the InChIKey of 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile?
The InChIKey is HUGSZXHHGNMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO.C13H15ClO/c1-11(10-16)13-7-5-12(6-8-13)9-14-3-2-4-15(14)17;14-9-11-6-4-10(5-7-11)8-12-2-1-3-13(12)15/h5-8,11,14H,2-4,9H2,1H3;4-7,12H,1-3,8-9H2.
What are the key properties of 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile?
2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile has a molecular weight of 450.02 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile is sourced from PubChem (CID 158589542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).