cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile

C10H16ClN — CID 11309939

IUPACcis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile
SMILESCCC(CC)[C@H]1C[C@]1(C#N)CCl
InChIInChI=1S/C10H16ClN/c1-3-8(4-2)9-5-10(9,6-11)7-12/h8-9H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyMNFMGRUXKJVJFT-NXEZZACHSA-N
MW185.70 g/mol
LogP3.19
Rot. Bonds4

About cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile

cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile (PubChem CID 11309939) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile
PubChem CID11309939
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Namecis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile
SMILESCCC(CC)[C@H]1C[C@]1(C#N)CCl
InChIInChI=1S/C10H16ClN/c1-3-8(4-2)9-5-10(9,6-11)7-12/h8-9H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyMNFMGRUXKJVJFT-NXEZZACHSA-N
XLogP3.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 53.19
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 cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile (CID 11309939) is cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile is CCC(CC)[C@H]1C[C@]1(C#N)CCl.
What is the InChIKey of cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile?
The InChIKey is MNFMGRUXKJVJFT-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16ClN/c1-3-8(4-2)9-5-10(9,6-11)7-12/h8-9H,3-6H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile?
cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile has a molecular weight of 185.70 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(chloromethyl)-2-pentan-3-ylcyclopropane-1-carbonitrile is sourced from PubChem (CID 11309939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).