2-chloro-3-methoxy-3-methylpentanenitrile

C7H12ClNO — CID 130655769

IUPAC2-chloro-3-methoxy-3-methylpentanenitrile
SMILESCCC(C)(OC)C(Cl)C#N
InChIInChI=1S/C7H12ClNO/c1-4-7(2,10-3)6(8)5-9/h6H,4H2,1-3H3
InChIKeyVWOMAUXJRXIOAT-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.93
Rot. Bonds3

About 2-chloro-3-methoxy-3-methylpentanenitrile

2-chloro-3-methoxy-3-methylpentanenitrile (PubChem CID 130655769) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 2-chloro-3-methoxy-3-methylpentanenitrile.

Molecular Properties

Compound Name2-chloro-3-methoxy-3-methylpentanenitrile
PubChem CID130655769
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name2-chloro-3-methoxy-3-methylpentanenitrile
SMILESCCC(C)(OC)C(Cl)C#N
InChIInChI=1S/C7H12ClNO/c1-4-7(2,10-3)6(8)5-9/h6H,4H2,1-3H3
InChIKeyVWOMAUXJRXIOAT-UHFFFAOYSA-N
XLogP1.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.93
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

3-methoxy-3-methylpentan-2-amine
CID 116757359
4-methoxy-2,2,4-trimethylhexan-3-amine
CID 116757511
methyl 4-chloro-4-cyano-3,3-dimethylbutanoate
CID 54380267
4-methoxy-2,4-dimethylhexan-3-amine
CID 116757401
3-methoxy-2,3-dimethylpentan-1-ol
CID 87273365
(5-methoxy-5-methylhept-1-yn-4-yl)hydrazine
CID 105274464
2,3,3,4,4-pentamethylhexanenitrile
CID 152991691
2-amino-3-methoxy-3-methylpentanamide
CID 131230246
6-ethyl-3-methoxy-3-methyloctan-4-ol
CID 116752010
2,4-dimethoxy-4-methylpentanenitrile
CID 106676522
3-methoxy-3-methylnonan-4-ol
CID 116751924
3-methoxy-3-methyl-1-propan-2-yloxypentan-2-amine
CID 116757416

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-3-methylpentanenitrile?
The IUPAC name of 2-chloro-3-methoxy-3-methylpentanenitrile (CID 130655769) is 2-chloro-3-methoxy-3-methylpentanenitrile.
What is the SMILES notation for 2-chloro-3-methoxy-3-methylpentanenitrile?
The canonical SMILES for 2-chloro-3-methoxy-3-methylpentanenitrile is CCC(C)(OC)C(Cl)C#N.
What is the InChIKey of 2-chloro-3-methoxy-3-methylpentanenitrile?
The InChIKey is VWOMAUXJRXIOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-4-7(2,10-3)6(8)5-9/h6H,4H2,1-3H3.
What are the key properties of 2-chloro-3-methoxy-3-methylpentanenitrile?
2-chloro-3-methoxy-3-methylpentanenitrile has a molecular weight of 161.63 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-3-methylpentanenitrile is sourced from PubChem (CID 130655769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).