8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]

C21H22N2O4 — CID 19084200

IUPAC8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C21H22N2O4/c1-13-6-7-17-16(10-13)20(2,3)21(22(17)4)9-8-14-11-15(23(24)25)12-18(26-5)19(14)27-21/h6-12H,1-5H3
InChIKeyLSCPLQLXMFTGMK-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.44
Rot. Bonds2

About 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]

8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 19084200) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID19084200
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C21H22N2O4/c1-13-6-7-17-16(10-13)20(2,3)21(22(17)4)9-8-14-11-15(23(24)25)12-18(26-5)19(14)27-21/h6-12H,1-5H3
InChIKeyLSCPLQLXMFTGMK-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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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] (CID 19084200) is 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2ccc(C)cc2C1(C)C.
What is the InChIKey of 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is LSCPLQLXMFTGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-6-7-17-16(10-13)20(2,3)21(22(17)4)9-8-14-11-15(23(24)25)12-18(26-5)19(14)27-21/h6-12H,1-5H3.
What are the key properties of 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
8-methoxy-1',3',3',5'-tetramethyl-6-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 8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).