6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]

C21H22N2O4 — CID 19083794

IUPAC6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c([N+](=O)[O-])c1)OC1(C=C2)N(C)c2cc(C)ccc2C1(C)C
InChIInChI=1S/C21H22N2O4/c1-13-6-7-16-17(10-13)22(4)21(20(16,2)3)9-8-14-11-15(26-5)12-18(23(24)25)19(14)27-21/h6-12H,1-5H3
InChIKeyBBPUXNUCHIVJKZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.44
Rot. Bonds2

About 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]

6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole] (PubChem CID 19083794) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]
PubChem CID19083794
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c([N+](=O)[O-])c1)OC1(C=C2)N(C)c2cc(C)ccc2C1(C)C
InChIInChI=1S/C21H22N2O4/c1-13-6-7-16-17(10-13)22(4)21(20(16,2)3)9-8-14-11-15(26-5)12-18(23(24)25)19(14)27-21/h6-12H,1-5H3
InChIKeyBBPUXNUCHIVJKZ-UHFFFAOYSA-N
XLogP4.44
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.44
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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Related Compounds

(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641
7-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084028
5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083984
5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11104624
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 11259752
4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19084109
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]
CID 19083949

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole] (CID 19083794) is 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole] is COc1cc2c(c([N+](=O)[O-])c1)OC1(C=C2)N(C)c2cc(C)ccc2C1(C)C.
What is the InChIKey of 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]?
The InChIKey is BBPUXNUCHIVJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-6-7-16-17(10-13)22(4)21(20(16,2)3)9-8-14-11-15(26-5)12-18(23(24)25)19(14)27-21/h6-12H,1-5H3.
What are the key properties of 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]?
6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole] has a molecular weight of 366.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19083794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).