trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one

C11H11ClN2O3 — CID 10858042

IUPACtrans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one
SMILESO=C1CC[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)nc2)C1
InChIInChI=1S/C11H11ClN2O3/c12-11-4-1-7(6-13-11)9-5-8(15)2-3-10(9)14(16)17/h1,4,6,9-10H,2-3,5H2/t9-,10+/m0/s1
InChIKeyZZOLJSKXGIMSRP-VHSXEESVSA-N
MW254.67 g/mol
LogP2.22
Rot. Bonds2

About trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one

trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one (PubChem CID 10858042) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one
PubChem CID10858042
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Nametrans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one
SMILESO=C1CC[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)nc2)C1
InChIInChI=1S/C11H11ClN2O3/c12-11-4-1-7(6-13-11)9-5-8(15)2-3-10(9)14(16)17/h1,4,6,9-10H,2-3,5H2/t9-,10+/m0/s1
InChIKeyZZOLJSKXGIMSRP-VHSXEESVSA-N
XLogP2.22
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one?
The IUPAC name of trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one (CID 10858042) is trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one.
What is the SMILES notation for trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one?
The canonical SMILES for trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one is O=C1CC[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)nc2)C1.
What is the InChIKey of trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one?
The InChIKey is ZZOLJSKXGIMSRP-VHSXEESVSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-11-4-1-7(6-13-11)9-5-8(15)2-3-10(9)14(16)17/h1,4,6,9-10H,2-3,5H2/t9-,10+/m0/s1.
What are the key properties of trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one?
trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one has a molecular weight of 254.67 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one is sourced from PubChem (CID 10858042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).