5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]

C21H21N3O7 — CID 3653098

IUPAC5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C21H21N3O7/c1-20(2)14-10-12(23(25)26)6-7-15(14)22(3)21(20)9-8-13-16(31-21)11-17(29-4)18(24(27)28)19(13)30-5/h6-11H,1-5H3
InChIKeyNJDDGUXRBZSIHN-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.05
Rot. Bonds4

About 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]

5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] (PubChem CID 3653098) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]
PubChem CID3653098
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C21H21N3O7/c1-20(2)14-10-12(23(25)26)6-7-15(14)22(3)21(20)9-8-13-16(31-21)11-17(29-4)18(24(27)28)19(13)30-5/h6-11H,1-5H3
InChIKeyNJDDGUXRBZSIHN-UHFFFAOYSA-N
XLogP4.05
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
The IUPAC name of 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] (CID 3653098) is 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] is COc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C.
What is the InChIKey of 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
The InChIKey is NJDDGUXRBZSIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-20(2)14-10-12(23(25)26)6-7-15(14)22(3)21(20)9-8-13-16(31-21)11-17(29-4)18(24(27)28)19(13)30-5/h6-11H,1-5H3.
What are the key properties of 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole]?
5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] has a molecular weight of 427.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-1',3',3'-trimethyl-5',6-dinitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 3653098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).