2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane

C9H12ClNO4 — CID 122525158

IUPAC2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane
SMILESO=[N+]([O-])[C@@H]1CC=C(Cl)C[C@@H]1C1OCCO1
InChIInChI=1S/C9H12ClNO4/c10-6-1-2-8(11(12)13)7(5-6)9-14-3-4-15-9/h1,7-9H,2-5H2/t7-,8+/m0/s1
InChIKeyIMETWGGHKKLUMF-JGVFFNPUSA-N
MW233.65 g/mol
LogP1.54
Rot. Bonds2

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

2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane (PubChem CID 122525158) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane
PubChem CID122525158
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Name2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane
SMILESO=[N+]([O-])[C@@H]1CC=C(Cl)C[C@@H]1C1OCCO1
InChIInChI=1S/C9H12ClNO4/c10-6-1-2-8(11(12)13)7(5-6)9-14-3-4-15-9/h1,7-9H,2-5H2/t7-,8+/m0/s1
InChIKeyIMETWGGHKKLUMF-JGVFFNPUSA-N
XLogP1.54
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane?
The IUPAC name of 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane (CID 122525158) is 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane.
What is the SMILES notation for 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane?
The canonical SMILES for 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane is O=[N+]([O-])[C@@H]1CC=C(Cl)C[C@@H]1C1OCCO1.
What is the InChIKey of 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane?
The InChIKey is IMETWGGHKKLUMF-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H12ClNO4/c10-6-1-2-8(11(12)13)7(5-6)9-14-3-4-15-9/h1,7-9H,2-5H2/t7-,8+/m0/s1.
What are the key properties of 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane?
2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane has a molecular weight of 233.65 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-3-chloro-6-nitrocyclohex-3-en-1-yl]-1,3-dioxolane is sourced from PubChem (CID 122525158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).