4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol

C10H17NO3 — CID 123642464

IUPAC4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol
SMILESCC(C)C1(O)C=CC(C)(O)C(N=O)C1
InChIInChI=1S/C10H17NO3/c1-7(2)10(13)5-4-9(3,12)8(6-10)11-14/h4-5,7-8,12-13H,6H2,1-3H3
InChIKeyALMFDCHZCBBWHX-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.22
Rot. Bonds2

About 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol

4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol (PubChem CID 123642464) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol
PubChem CID123642464
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol
SMILESCC(C)C1(O)C=CC(C)(O)C(N=O)C1
InChIInChI=1S/C10H17NO3/c1-7(2)10(13)5-4-9(3,12)8(6-10)11-14/h4-5,7-8,12-13H,6H2,1-3H3
InChIKeyALMFDCHZCBBWHX-UHFFFAOYSA-N
XLogP1.22
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol?
The IUPAC name of 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol (CID 123642464) is 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol is CC(C)C1(O)C=CC(C)(O)C(N=O)C1.
What is the InChIKey of 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol?
The InChIKey is ALMFDCHZCBBWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)10(13)5-4-9(3,12)8(6-10)11-14/h4-5,7-8,12-13H,6H2,1-3H3.
What are the key properties of 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol?
4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol has a molecular weight of 199.25 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitroso-1-propan-2-ylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 123642464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).