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

C20H19N3O6 — CID 19084208

IUPAC8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]
SMILESCOc1ccc([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C20H19N3O6/c1-19(2)14-6-5-12(22(24)25)11-16(14)21(3)20(19)10-9-13-15(23(26)27)7-8-17(28-4)18(13)29-20/h5-11H,1-4H3
InChIKeyPPUNAGVECZZZOZ-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.04
Rot. Bonds3

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

8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole] (PubChem CID 19084208) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]
PubChem CID19084208
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]
SMILESCOc1ccc([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C20H19N3O6/c1-19(2)14-6-5-12(22(24)25)11-16(14)21(3)20(19)10-9-13-15(23(26)27)7-8-17(28-4)18(13)29-20/h5-11H,1-4H3
InChIKeyPPUNAGVECZZZOZ-UHFFFAOYSA-N
XLogP4.04
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole] (CID 19084208) is 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole] is COc1ccc([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2cc([N+](=O)[O-])ccc2C1(C)C.
What is the InChIKey of 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]?
The InChIKey is PPUNAGVECZZZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-19(2)14-6-5-12(22(24)25)11-16(14)21(3)20(19)10-9-13-15(23(26)27)7-8-17(28-4)18(13)29-20/h5-11H,1-4H3.
What are the key properties of 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]?
8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole] has a molecular weight of 397.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).