5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one

C14H15BrN2O3 — CID 177197193

IUPAC5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
SMILESCN1C(=O)C2(CCCCC2)c2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C14H15BrN2O3/c1-16-12-10(7-9(15)8-11(12)17(19)20)14(13(16)18)5-3-2-4-6-14/h7-8H,2-6H2,1H3
InChIKeyPHRZBCGHWRZJKV-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.54
Rot. Bonds1

About 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one

5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 177197193) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID177197193
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
SMILESCN1C(=O)C2(CCCCC2)c2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C14H15BrN2O3/c1-16-12-10(7-9(15)8-11(12)17(19)20)14(13(16)18)5-3-2-4-6-14/h7-8H,2-6H2,1H3
InChIKeyPHRZBCGHWRZJKV-UHFFFAOYSA-N
XLogP3.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
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 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one (CID 177197193) is 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one is CN1C(=O)C2(CCCCC2)c2cc(Br)cc([N+](=O)[O-])c21.
What is the InChIKey of 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is PHRZBCGHWRZJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-16-12-10(7-9(15)8-11(12)17(19)20)14(13(16)18)5-3-2-4-6-14/h7-8H,2-6H2,1H3.
What are the key properties of 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one?
5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 339.19 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 177197193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).