(1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane

C7H12ClN — CID 131218994

IUPAC(1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](Cl)C2
InChIInChI=1S/C7H12ClN/c1-9-5-2-3-7(9)6(8)4-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyHZIKTTSBMIBXLL-LYFYHCNISA-N
MW145.63 g/mol
LogP1.46
Rot. Bonds

About (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane

(1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane (PubChem CID 131218994) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane
PubChem CID131218994
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name(1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](Cl)C2
InChIInChI=1S/C7H12ClN/c1-9-5-2-3-7(9)6(8)4-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyHZIKTTSBMIBXLL-LYFYHCNISA-N
XLogP1.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-7-azabicyclo[2.2.1]heptane
CID 76223963
(1R,2R,4R)-2-chloro-7-azabicyclo[2.2.1]heptane
CID 55286340
7-(2-Chloroethyl)-7-azabicyclo[2.2.1]heptane
CID 55301867

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane (CID 131218994) is (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane is CN1[C@H]2CC[C@@H]1[C@@H](Cl)C2.
What is the InChIKey of (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane?
The InChIKey is HZIKTTSBMIBXLL-LYFYHCNISA-N. The full InChI is InChI=1S/C7H12ClN/c1-9-5-2-3-7(9)6(8)4-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1.
What are the key properties of (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane has a molecular weight of 145.63 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-chloro-7-methyl-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 131218994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).