trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol

C6H12Cl2N2O — CID 57325300

IUPACtrans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol
SMILESN[C@@]1(O)CCCC(Cl)[C@@]1(N)Cl
InChIInChI=1S/C6H12Cl2N2O/c7-4-2-1-3-5(9,11)6(4,8)10/h4,11H,1-3,9-10H2/t4?,5-,6+/m1/s1
InChIKeyWWJPREIPRPEDSE-UVCATTPVSA-N
MW199.08 g/mol
LogP0.32
Rot. Bonds

About trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol

trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol (PubChem CID 57325300) has the molecular formula C6H12Cl2N2O and a molecular weight of 199.08 g/mol. Its IUPAC name is trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol
PubChem CID57325300
Molecular FormulaC6H12Cl2N2O
Molecular Weight199.08 g/mol
Exact Mass198.03
IUPAC Nametrans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol
SMILESN[C@@]1(O)CCCC(Cl)[C@@]1(N)Cl
InChIInChI=1S/C6H12Cl2N2O/c7-4-2-1-3-5(9,11)6(4,8)10/h4,11H,1-3,9-10H2/t4?,5-,6+/m1/s1
InChIKeyWWJPREIPRPEDSE-UVCATTPVSA-N
XLogP0.32
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-2-chloro-1-methylcyclopentan-1-ol
CID 131071734
cis-(1S,2S)-2-chloro-1-ethynylcyclopentan-1-ol
CID 131165760
cis-(1S,2S)-2-chloro-1-methylcyclohexan-1-ol
CID 93341086
trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine
CID 173103835
1,2-diaminocyclopentan-1-ol
CID 22410822
(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102059632
1-chloro-9-methylbicyclo[3.3.1]nonan-9-ol
CID 15105152
(2S,3R)-1,1,2,3-tetrachlorocyclohexane
CID 91753297
2-(2-aminoethyl)-1-(trifluoromethyl)cyclopentan-1-ol
CID 84733431
8-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1,4a-diol
CID 163558488
3-(3-aminopropyl)bicyclo[3.3.1]nonan-1-ol
CID 163535034
1-aminocyclobutan-1-ol;hydrochloride
CID 135146045

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol (CID 57325300) is trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol is N[C@@]1(O)CCCC(Cl)[C@@]1(N)Cl.
What is the InChIKey of trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol?
The InChIKey is WWJPREIPRPEDSE-UVCATTPVSA-N. The full InChI is InChI=1S/C6H12Cl2N2O/c7-4-2-1-3-5(9,11)6(4,8)10/h4,11H,1-3,9-10H2/t4?,5-,6+/m1/s1.
What are the key properties of trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol?
trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol has a molecular weight of 199.08 g/mol, XLogP of 0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol is sourced from PubChem (CID 57325300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).