4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]

C21H22N2O5 — CID 19084109

IUPAC4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
SMILESCOc1ccc(OC)c2c1N(C)C1(C=Cc3cccc([N+](=O)[O-])c3O1)C2(C)C
InChIInChI=1S/C21H22N2O5/c1-20(2)17-15(26-4)9-10-16(27-5)18(17)22(3)21(20)12-11-13-7-6-8-14(23(24)25)19(13)28-21/h6-12H,1-5H3
InChIKeyVGVGWXALOHTATK-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.14
Rot. Bonds3

About 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]

4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole] (PubChem CID 19084109) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
PubChem CID19084109
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
SMILESCOc1ccc(OC)c2c1N(C)C1(C=Cc3cccc([N+](=O)[O-])c3O1)C2(C)C
InChIInChI=1S/C21H22N2O5/c1-20(2)17-15(26-4)9-10-16(27-5)18(17)22(3)21(20)12-11-13-7-6-8-14(23(24)25)19(13)28-21/h6-12H,1-5H3
InChIKeyVGVGWXALOHTATK-UHFFFAOYSA-N
XLogP4.14
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.14
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 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole] (CID 19084109) is 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole] is COc1ccc(OC)c2c1N(C)C1(C=Cc3cccc([N+](=O)[O-])c3O1)C2(C)C.
What is the InChIKey of 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]?
The InChIKey is VGVGWXALOHTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-20(2)17-15(26-4)9-10-16(27-5)18(17)22(3)21(20)12-11-13-7-6-8-14(23(24)25)19(13)28-21/h6-12H,1-5H3.
What are the key properties of 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]?
4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole] has a molecular weight of 382.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).