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

C20H18N4O8 — CID 19084033

IUPAC8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])c([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C20H18N4O8/c1-19(2)13-9-11(22(25)26)5-6-14(13)21(3)20(19)8-7-12-17(24(29)30)15(23(27)28)10-16(31-4)18(12)32-20/h5-10H,1-4H3
InChIKeyPAZDMKGXIQWPMX-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.95
Rot. Bonds4

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

8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole] (PubChem CID 19084033) has the molecular formula C20H18N4O8 and a molecular weight of 442.38 g/mol. Its IUPAC name is 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]
PubChem CID19084033
Molecular FormulaC20H18N4O8
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])c([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C20H18N4O8/c1-19(2)13-9-11(22(25)26)5-6-14(13)21(3)20(19)8-7-12-17(24(29)30)15(23(27)28)10-16(31-4)18(12)32-20/h5-10H,1-4H3
InChIKeyPAZDMKGXIQWPMX-UHFFFAOYSA-N
XLogP3.95
TPSA151.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083984
8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]
CID 19083949
7-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084028
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]
CID 19083773
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19083794
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole] (CID 19084033) is 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])c([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C.
What is the InChIKey of 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]?
The InChIKey is PAZDMKGXIQWPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O8/c1-19(2)13-9-11(22(25)26)5-6-14(13)21(3)20(19)8-7-12-17(24(29)30)15(23(27)28)10-16(31-4)18(12)32-20/h5-10H,1-4H3.
What are the key properties of 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]?
8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole] has a molecular weight of 442.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).