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

C19H12Cl2F4N2O3 — CID 19084489

IUPAC5,7-dichloro-4',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=Cc1c(cc(Cl)c([N+](=O)[O-])c1Cl)O2
InChIInChI=1S/C19H12Cl2F4N2O3/c1-18(2)10-12(22)13(23)14(24)15(25)17(10)26(3)19(18)5-4-7-9(30-19)6-8(20)16(11(7)21)27(28)29/h4-6H,1-3H3
InChIKeyYRIUVJNIPVANLW-UHFFFAOYSA-N
MW463.21 g/mol
LogP5.99
Rot. Bonds1

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

5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 19084489) has the molecular formula C19H12Cl2F4N2O3 and a molecular weight of 463.21 g/mol. Its IUPAC name is 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID19084489
Molecular FormulaC19H12Cl2F4N2O3
Molecular Weight463.21 g/mol
Exact Mass462.02
IUPAC Name5,7-dichloro-4',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=Cc1c(cc(Cl)c([N+](=O)[O-])c1Cl)O2
InChIInChI=1S/C19H12Cl2F4N2O3/c1-18(2)10-12(22)13(23)14(24)15(25)17(10)26(3)19(18)5-4-7-9(30-19)6-8(20)16(11(7)21)27(28)29/h4-6H,1-3H3
InChIKeyYRIUVJNIPVANLW-UHFFFAOYSA-N
XLogP5.99
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.21
LogP ≤ 55.99
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 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 19084489) is 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 5,7-dichloro-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=Cc1c(cc(Cl)c([N+](=O)[O-])c1Cl)O2.
What is the InChIKey of 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is YRIUVJNIPVANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F4N2O3/c1-18(2)10-12(22)13(23)14(24)15(25)17(10)26(3)19(18)5-4-7-9(30-19)6-8(20)16(11(7)21)27(28)29/h4-6H,1-3H3.
What are the key properties of 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 463.21 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4',5',6',7'-tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).