cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde

C7H13NO — CID 102087752

IUPACcis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde
SMILESN[C@H]1CCCC[C@@H]1C=O
InChIInChI=1S/C7H13NO/c8-7-4-2-1-3-6(7)5-9/h5-7H,1-4,8H2/t6-,7+/m1/s1
InChIKeyUJFRWJGOZPIOLJ-RQJHMYQMSA-N
MW127.19 g/mol
LogP0.70
Rot. Bonds1

About cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde

cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde (PubChem CID 102087752) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde
PubChem CID102087752
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Namecis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde
SMILESN[C@H]1CCCC[C@@H]1C=O
InChIInChI=1S/C7H13NO/c8-7-4-2-1-3-6(7)5-9/h5-7H,1-4,8H2/t6-,7+/m1/s1
InChIKeyUJFRWJGOZPIOLJ-RQJHMYQMSA-N
XLogP0.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde?
The IUPAC name of cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde (CID 102087752) is cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde is N[C@H]1CCCC[C@@H]1C=O.
What is the InChIKey of cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde?
The InChIKey is UJFRWJGOZPIOLJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H13NO/c8-7-4-2-1-3-6(7)5-9/h5-7H,1-4,8H2/t6-,7+/m1/s1.
What are the key properties of cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde?
cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde has a molecular weight of 127.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde is sourced from PubChem (CID 102087752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).