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

C15H19ClN2O4 — CID 164568146

IUPAC6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol
SMILESCO.O=C1c2cc(Cl)c([N+](=O)[O-])cc2CN1C1CCCCC1
InChIInChI=1S/C14H15ClN2O3.CH4O/c15-12-7-11-9(6-13(12)17(19)20)8-16(14(11)18)10-4-2-1-3-5-10;1-2/h6-7,10H,1-5,8H2;2H,1H3
InChIKeyPSLDRGJPEHDXIT-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.15
Rot. Bonds2

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

6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol (PubChem CID 164568146) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol.

Molecular Properties

Compound Name6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol
PubChem CID164568146
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol
SMILESCO.O=C1c2cc(Cl)c([N+](=O)[O-])cc2CN1C1CCCCC1
InChIInChI=1S/C14H15ClN2O3.CH4O/c15-12-7-11-9(6-13(12)17(19)20)8-16(14(11)18)10-4-2-1-3-5-10;1-2/h6-7,10H,1-5,8H2;2H,1H3
InChIKeyPSLDRGJPEHDXIT-UHFFFAOYSA-N
XLogP3.15
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol?
The IUPAC name of 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol (CID 164568146) is 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol.
What is the SMILES notation for 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol?
The canonical SMILES for 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol is CO.O=C1c2cc(Cl)c([N+](=O)[O-])cc2CN1C1CCCCC1.
What is the InChIKey of 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol?
The InChIKey is PSLDRGJPEHDXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3.CH4O/c15-12-7-11-9(6-13(12)17(19)20)8-16(14(11)18)10-4-2-1-3-5-10;1-2/h6-7,10H,1-5,8H2;2H,1H3.
What are the key properties of 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol?
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol has a molecular weight of 326.78 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol is sourced from PubChem (CID 164568146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).