[(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate

C9H13NO4 — CID 101135109

IUPAC[(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)CC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-6-3-4-8(10(12)13)9(5-6)14-7(2)11/h5,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1
InChIKeyKCPKKVGYQFOHGH-BDAKNGLRSA-N
MW199.21 g/mol
LogP1.30
Rot. Bonds2

About [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate

[(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate (PubChem CID 101135109) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate
PubChem CID101135109
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name[(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)CC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-6-3-4-8(10(12)13)9(5-6)14-7(2)11/h5,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1
InChIKeyKCPKKVGYQFOHGH-BDAKNGLRSA-N
XLogP1.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate (CID 101135109) is [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(C)CC[C@H]1[N+](=O)[O-].
What is the InChIKey of [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate?
The InChIKey is KCPKKVGYQFOHGH-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6-3-4-8(10(12)13)9(5-6)14-7(2)11/h5,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate?
[(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate has a molecular weight of 199.21 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3-methyl-6-nitrocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 101135109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).