2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile

C15H16ClN — CID 79405006

IUPAC2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H16ClN/c1-2-4-14(10-17)15(16)13-8-7-11-5-3-6-12(11)9-13/h7-9H,2-6H2,1H3
InChIKeyHWCREWZWNVAWDH-UHFFFAOYSA-N
MW245.75 g/mol
LogP4.45
Rot. Bonds3

About 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile

2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile (PubChem CID 79405006) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile.

Molecular Properties

Compound Name2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile
PubChem CID79405006
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H16ClN/c1-2-4-14(10-17)15(16)13-8-7-11-5-3-6-12(11)9-13/h7-9H,2-6H2,1H3
InChIKeyHWCREWZWNVAWDH-UHFFFAOYSA-N
XLogP4.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(2,3-dihydro-1H-inden-5-yl)pent-2-enenitrile
CID 82076208
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549
(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(ethylamino)pentan-1-one
CID 125181304
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
2,2-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 62679922
2-(2,3-dihydro-1H-inden-5-yl)pentanenitrile
CID 82076345
2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile
CID 60680530
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 60699391
N'-(2,3-dihydro-1H-inden-5-yl)butanimidamide
CID 63179071

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile?
The IUPAC name of 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile (CID 79405006) is 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile.
What is the SMILES notation for 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile?
The canonical SMILES for 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile?
The InChIKey is HWCREWZWNVAWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN/c1-2-4-14(10-17)15(16)13-8-7-11-5-3-6-12(11)9-13/h7-9H,2-6H2,1H3.
What are the key properties of 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile?
2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile has a molecular weight of 245.75 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(2,3-dihydro-1H-inden-5-yl)methylidene]pentanenitrile is sourced from PubChem (CID 79405006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).