2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

C14H16ClN — CID 83261182

IUPAC2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(CCCCl)CCc2ccccc2C1
InChIInChI=1S/C14H16ClN/c15-9-3-7-14(11-16)8-6-12-4-1-2-5-13(12)10-14/h1-2,4-5H,3,6-10H2
InChIKeyJEGJBMGIYDXDRR-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.70
Rot. Bonds3

About 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 83261182) has the molecular formula C14H16ClN and a molecular weight of 233.74 g/mol. Its IUPAC name is 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID83261182
Molecular FormulaC14H16ClN
Molecular Weight233.74 g/mol
Exact Mass233.10
IUPAC Name2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(CCCCl)CCc2ccccc2C1
InChIInChI=1S/C14H16ClN/c15-9-3-7-14(11-16)8-6-12-4-1-2-5-13(12)10-14/h1-2,4-5H,3,6-10H2
InChIKeyJEGJBMGIYDXDRR-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406904
2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 106734006
2-(2-thiophen-3-ylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65409400
2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65408631
2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406711
2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65407860
2-(hydroxymethyl)-1,3-dihydroindene-2-carbonitrile
CID 79131493
2-[(2-chloro-3-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 115984545
2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 102863401
2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 114861522
3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
CID 83261180
2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 104812928

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 83261182) is 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(CCCCl)CCc2ccccc2C1.
What is the InChIKey of 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is JEGJBMGIYDXDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN/c15-9-3-7-14(11-16)8-6-12-4-1-2-5-13(12)10-14/h1-2,4-5H,3,6-10H2.
What are the key properties of 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 233.74 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 83261182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).