(1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol

C9H17NO2 — CID 156535861

IUPAC(1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol
SMILESC/C(=N\O)[C@H]1CC[C@@H](C)C[C@H]1O
InChIInChI=1S/C9H17NO2/c1-6-3-4-8(7(2)10-12)9(11)5-6/h6,8-9,11-12H,3-5H2,1-2H3/b10-7+/t6-,8-,9-/m1/s1
InChIKeyZCAFTSIMWBUDIK-BYNGRTLZSA-N
MW171.24 g/mol
LogP1.63
Rot. Bonds1

About (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol

(1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol (PubChem CID 156535861) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol
PubChem CID156535861
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol
SMILESC/C(=N\O)[C@H]1CC[C@@H](C)C[C@H]1O
InChIInChI=1S/C9H17NO2/c1-6-3-4-8(7(2)10-12)9(11)5-6/h6,8-9,11-12H,3-5H2,1-2H3/b10-7+/t6-,8-,9-/m1/s1
InChIKeyZCAFTSIMWBUDIK-BYNGRTLZSA-N
XLogP1.63
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol (CID 156535861) is (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol is C/C(=N\O)[C@H]1CC[C@@H](C)C[C@H]1O.
What is the InChIKey of (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol?
The InChIKey is ZCAFTSIMWBUDIK-BYNGRTLZSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-3-4-8(7(2)10-12)9(11)5-6/h6,8-9,11-12H,3-5H2,1-2H3/b10-7+/t6-,8-,9-/m1/s1.
What are the key properties of (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol?
(1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol has a molecular weight of 171.24 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 156535861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).