8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C19H16BrFN2O3 — CID 5219610

IUPAC8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc(F)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2
InChIInChI=1S/C19H16BrFN2O3/c1-18(2)14-9-12(21)4-5-16(14)22(3)19(18)7-6-11-8-13(23(24)25)10-15(20)17(11)26-19/h4-10H,1-3H3
InChIKeyIGITVRDONLISPY-UHFFFAOYSA-N
MW419.25 g/mol
LogP5.03
Rot. Bonds1

About 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 5219610) has the molecular formula C19H16BrFN2O3 and a molecular weight of 419.25 g/mol. Its IUPAC name is 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID5219610
Molecular FormulaC19H16BrFN2O3
Molecular Weight419.25 g/mol
Exact Mass418.03
IUPAC Name8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc(F)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2
InChIInChI=1S/C19H16BrFN2O3/c1-18(2)14-9-12(21)4-5-16(14)22(3)19(18)7-6-11-8-13(23(24)25)10-15(20)17(11)26-19/h4-10H,1-3H3
InChIKeyIGITVRDONLISPY-UHFFFAOYSA-N
XLogP5.03
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
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'}

Analyze 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 5219610) is 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CN1c2ccc(F)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2.
What is the InChIKey of 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is IGITVRDONLISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O3/c1-18(2)14-9-12(21)4-5-16(14)22(3)19(18)7-6-11-8-13(23(24)25)10-15(20)17(11)26-19/h4-10H,1-3H3.
What are the key properties of 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 419.25 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5'-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 5219610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).