2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile

C9H16ClNO — CID 112591735

IUPAC2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile
SMILESCC(C)(C)OCCC(C#N)CCl
InChIInChI=1S/C9H16ClNO/c1-9(2,3)12-5-4-8(6-10)7-11/h8H,4-6H2,1-3H3
InChIKeyXSCNJDIVTKWCTG-UHFFFAOYSA-N
MW189.69 g/mol
LogP2.57
Rot. Bonds4

About 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile

2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile (PubChem CID 112591735) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile
PubChem CID112591735
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile
SMILESCC(C)(C)OCCC(C#N)CCl
InChIInChI=1S/C9H16ClNO/c1-9(2,3)12-5-4-8(6-10)7-11/h8H,4-6H2,1-3H3
InChIKeyXSCNJDIVTKWCTG-UHFFFAOYSA-N
XLogP2.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)hexanenitrile
CID 63215232
2-(chloromethyl)-6-methylheptanenitrile
CID 83168468
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propanenitrile
CID 112587638
3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile
CID 86616731
3-methyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-amine
CID 112590457
1,1-difluoro-2-methyl-4-[(2-methylpropan-2-yl)oxy]butane
CID 175617770
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-4-methylbenzene
CID 112592406
(2S)-4-[(2-methylpropan-2-yl)oxy]butan-2-ol
CID 154621422
3-(2-chloroethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-2-one
CID 103344143
4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile
CID 63215237
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
The IUPAC name of 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile (CID 112591735) is 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile.
What is the SMILES notation for 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
The canonical SMILES for 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile is CC(C)(C)OCCC(C#N)CCl.
What is the InChIKey of 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
The InChIKey is XSCNJDIVTKWCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-9(2,3)12-5-4-8(6-10)7-11/h8H,4-6H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile has a molecular weight of 189.69 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile is sourced from PubChem (CID 112591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).