1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C22H19N3O3 — CID 5299433

IUPAC1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc([N+](=O)[O-])ccc13)O2
InChIInChI=1S/C22H19N3O3/c1-21(2)17-6-4-5-7-18(17)24(3)22(21)13-23-20-16-10-9-15(25(26)27)12-14(16)8-11-19(20)28-22/h4-13H,1-3H3
InChIKeyWMTKWGIAGGCKSS-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.97
Rot. Bonds1

About 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]

1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 5299433) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID5299433
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc([N+](=O)[O-])ccc13)O2
InChIInChI=1S/C22H19N3O3/c1-21(2)17-6-4-5-7-18(17)24(3)22(21)13-23-20-16-10-9-15(25(26)27)12-14(16)8-11-19(20)28-22/h4-13H,1-3H3
InChIKeyWMTKWGIAGGCKSS-UHFFFAOYSA-N
XLogP4.97
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 5299433) is 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc([N+](=O)[O-])ccc13)O2.
What is the InChIKey of 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is WMTKWGIAGGCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-21(2)17-6-4-5-7-18(17)24(3)22(21)13-23-20-16-10-9-15(25(26)27)12-14(16)8-11-19(20)28-22/h4-13H,1-3H3.
What are the key properties of 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 373.41 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethyl-8-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 5299433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).