8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C20H19IN2O3 — CID 11259752

IUPAC8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(CI)c1O2
InChIInChI=1S/C20H19IN2O3/c1-19(2)16-6-4-5-7-17(16)22(3)20(19)9-8-13-10-15(23(24)25)11-14(12-21)18(13)26-20/h4-11H,12H2,1-3H3
InChIKeyHKFPEJUXSJSSDS-UHFFFAOYSA-N
MW462.29 g/mol
LogP5.06
Rot. Bonds2

About 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 11259752) has the molecular formula C20H19IN2O3 and a molecular weight of 462.29 g/mol. Its IUPAC name is 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID11259752
Molecular FormulaC20H19IN2O3
Molecular Weight462.29 g/mol
Exact Mass462.04
IUPAC Name8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(CI)c1O2
InChIInChI=1S/C20H19IN2O3/c1-19(2)16-6-4-5-7-17(16)22(3)20(19)9-8-13-10-15(23(24)25)11-14(12-21)18(13)26-20/h4-11H,12H2,1-3H3
InChIKeyHKFPEJUXSJSSDS-UHFFFAOYSA-N
XLogP5.06
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.29
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 11259752) is 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(CI)c1O2.
What is the InChIKey of 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is HKFPEJUXSJSSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O3/c1-19(2)16-6-4-5-7-17(16)22(3)20(19)9-8-13-10-15(23(24)25)11-14(12-21)18(13)26-20/h4-11H,12H2,1-3H3.
What are the key properties of 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 462.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 11259752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).