6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one

C14H15ClN2O3 — CID 164568147

IUPAC6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one
SMILESO=C1c2cc(Cl)c([N+](=O)[O-])cc2CN1C1CCCCC1
InChIInChI=1S/C14H15ClN2O3/c15-12-7-11-9(6-13(12)17(19)20)8-16(14(11)18)10-4-2-1-3-5-10/h6-7,10H,1-5,8H2
InChIKeyQTFBSVIVMQIMDD-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.54
Rot. Bonds2

About 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one

6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one (PubChem CID 164568147) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one
PubChem CID164568147
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one
SMILESO=C1c2cc(Cl)c([N+](=O)[O-])cc2CN1C1CCCCC1
InChIInChI=1S/C14H15ClN2O3/c15-12-7-11-9(6-13(12)17(19)20)8-16(14(11)18)10-4-2-1-3-5-10/h6-7,10H,1-5,8H2
InChIKeyQTFBSVIVMQIMDD-UHFFFAOYSA-N
XLogP3.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one (CID 164568147) is 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one is O=C1c2cc(Cl)c([N+](=O)[O-])cc2CN1C1CCCCC1.
What is the InChIKey of 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one?
The InChIKey is QTFBSVIVMQIMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c15-12-7-11-9(6-13(12)17(19)20)8-16(14(11)18)10-4-2-1-3-5-10/h6-7,10H,1-5,8H2.
What are the key properties of 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one?
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one has a molecular weight of 294.74 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one is sourced from PubChem (CID 164568147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).