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

C19H16BrN3O5 — CID 3124829

IUPAC6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2
InChIInChI=1S/C19H16BrN3O5/c1-18(2)14-10-13(22(24)25)4-5-15(14)21(3)19(18)7-6-11-8-12(20)9-16(23(26)27)17(11)28-19/h4-10H,1-3H3
InChIKeyLWDDOUINTHHAAH-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.80
Rot. Bonds2

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

6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole] (PubChem CID 3124829) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole]
PubChem CID3124829
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2
InChIInChI=1S/C19H16BrN3O5/c1-18(2)14-10-13(22(24)25)4-5-15(14)21(3)19(18)7-6-11-8-12(20)9-16(23(26)27)17(11)28-19/h4-10H,1-3H3
InChIKeyLWDDOUINTHHAAH-UHFFFAOYSA-N
XLogP4.80
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole]?
The IUPAC name of 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole] (CID 3124829) is 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole] is CN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2.
What is the InChIKey of 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole]?
The InChIKey is LWDDOUINTHHAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5/c1-18(2)14-10-13(22(24)25)4-5-15(14)21(3)19(18)7-6-11-8-12(20)9-16(23(26)27)17(11)28-19/h4-10H,1-3H3.
What are the key properties of 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole]?
6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole] has a molecular weight of 446.26 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1',3',3'-trimethyl-5',8-dinitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 3124829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).