4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C19H14F4N2O3 — CID 19083834

IUPAC4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2c(F)c(F)c(F)c(F)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H14F4N2O3/c1-18(2)12-13(20)14(21)15(22)16(23)17(12)24(3)19(18)7-6-9-8-10(25(26)27)4-5-11(9)28-19/h4-8H,1-3H3
InChIKeyUNIXPCAPHSZVBH-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.68
Rot. Bonds1

About 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 19083834) has the molecular formula C19H14F4N2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID19083834
Molecular FormulaC19H14F4N2O3
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Name4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2c(F)c(F)c(F)c(F)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H14F4N2O3/c1-18(2)12-13(20)14(21)15(22)16(23)17(12)24(3)19(18)7-6-9-8-10(25(26)27)4-5-11(9)28-19/h4-8H,1-3H3
InChIKeyUNIXPCAPHSZVBH-UHFFFAOYSA-N
XLogP4.68
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 19083834) is 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CN1c2c(F)c(F)c(F)c(F)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is UNIXPCAPHSZVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O3/c1-18(2)12-13(20)14(21)15(22)16(23)17(12)24(3)19(18)7-6-9-8-10(25(26)27)4-5-11(9)28-19/h4-8H,1-3H3.
What are the key properties of 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 394.32 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19083834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).