methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate

C11H15NO5 — CID 129029052

IUPACmethyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(C)O)[C@@H]([N+](=O)[O-])C1C
InChIInChI=1S/C11H15NO5/c1-6-8(11(14)17-3)4-5-9(7(2)13)10(6)12(15)16/h4-7,10,13H,1-3H3/t6?,7?,10-/m0/s1
InChIKeyWIOGNRVJZPEVOU-QIMWKCOFSA-N
MW241.24 g/mol
LogP0.69
Rot. Bonds3

About methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate

methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 129029052) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID129029052
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(C)O)[C@@H]([N+](=O)[O-])C1C
InChIInChI=1S/C11H15NO5/c1-6-8(11(14)17-3)4-5-9(7(2)13)10(6)12(15)16/h4-7,10,13H,1-3H3/t6?,7?,10-/m0/s1
InChIKeyWIOGNRVJZPEVOU-QIMWKCOFSA-N
XLogP0.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate (CID 129029052) is methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(C(C)O)[C@@H]([N+](=O)[O-])C1C.
What is the InChIKey of methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is WIOGNRVJZPEVOU-QIMWKCOFSA-N. The full InChI is InChI=1S/C11H15NO5/c1-6-8(11(14)17-3)4-5-9(7(2)13)10(6)12(15)16/h4-7,10,13H,1-3H3/t6?,7?,10-/m0/s1.
What are the key properties of methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-4-(1-hydroxyethyl)-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 129029052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).