2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile

C6H8ClN — CID 13379964

IUPAC2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile
SMILESC[C@@H]1C[C@H]1C(Cl)C#N
InChIInChI=1S/C6H8ClN/c1-4-2-5(4)6(7)3-8/h4-6H,2H2,1H3/t4-,5-,6?/m1/s1
InChIKeyUKWPTJJLVUYSTE-QYRBDRAASA-N
MW129.59 g/mol
LogP1.77
Rot. Bonds1

About 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile

2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile (PubChem CID 13379964) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile
PubChem CID13379964
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile
SMILESC[C@@H]1C[C@H]1C(Cl)C#N
InChIInChI=1S/C6H8ClN/c1-4-2-5(4)6(7)3-8/h4-6H,2H2,1H3/t4-,5-,6?/m1/s1
InChIKeyUKWPTJJLVUYSTE-QYRBDRAASA-N
XLogP1.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile?
The IUPAC name of 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile (CID 13379964) is 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile.
What is the SMILES notation for 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile?
The canonical SMILES for 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile is C[C@@H]1C[C@H]1C(Cl)C#N.
What is the InChIKey of 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile?
The InChIKey is UKWPTJJLVUYSTE-QYRBDRAASA-N. The full InChI is InChI=1S/C6H8ClN/c1-4-2-5(4)6(7)3-8/h4-6H,2H2,1H3/t4-,5-,6?/m1/s1.
What are the key properties of 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile?
2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile has a molecular weight of 129.59 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[(1R,2R)-2-methylcyclopropyl]acetonitrile is sourced from PubChem (CID 13379964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).