(1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane

C10H17Cl — CID 137428084

IUPAC(1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane
SMILESCC1[C@H](CCl)CC[C@@]2(C)C[C@H]12
InChIInChI=1S/C10H17Cl/c1-7-8(6-11)3-4-10(2)5-9(7)10/h7-9H,3-6H2,1-2H3/t7?,8-,9+,10-/m0/s1
InChIKeyOPYOJPASCHLPRC-UPBARMNASA-N
MW172.70 g/mol
LogP3.30
Rot. Bonds1

About (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane

(1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane (PubChem CID 137428084) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane
PubChem CID137428084
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name(1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane
SMILESCC1[C@H](CCl)CC[C@@]2(C)C[C@H]12
InChIInChI=1S/C10H17Cl/c1-7-8(6-11)3-4-10(2)5-9(7)10/h7-9H,3-6H2,1-2H3/t7?,8-,9+,10-/m0/s1
InChIKeyOPYOJPASCHLPRC-UPBARMNASA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane (CID 137428084) is (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane is CC1[C@H](CCl)CC[C@@]2(C)C[C@H]12.
What is the InChIKey of (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane?
The InChIKey is OPYOJPASCHLPRC-UPBARMNASA-N. The full InChI is InChI=1S/C10H17Cl/c1-7-8(6-11)3-4-10(2)5-9(7)10/h7-9H,3-6H2,1-2H3/t7?,8-,9+,10-/m0/s1.
What are the key properties of (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane?
(1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane has a molecular weight of 172.70 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-4-(chloromethyl)-1,5-dimethylbicyclo[4.1.0]heptane is sourced from PubChem (CID 137428084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).