(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

(2R,6R)-2,6-dichloro-9-methyl-9-azabicyclo[3.3.1]nonane
CID 131119150
(1R)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane
CID 126540948
(1R,5R)-3-chloro-8-methyl-8-azabicyclo[3.2.1]octane
CID 98059828
7-methyl-7-azabicyclo[2.2.1]heptan-2-ol;hydrochloride
CID 20522308
7-methyl-7-azabicyclo[2.2.1]heptane-2-carbonitrile
CID 21188393
5-methyl-5-azabicyclo[2.1.0]pentane
CID 102031260
(1R,2R,3S,5R)-2-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 124541399
(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 131113877
(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-amine
CID 124527057
(1S,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-amine
CID 124925903
[(1R,2R,4S)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methanimine
CID 154939031
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
CID 53313515

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).