5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C19H16ClFN2O3 — CID 19084194

IUPAC5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(F)c1O2
InChIInChI=1S/C19H16ClFN2O3/c1-18(2)14-9-12(20)4-5-16(14)22(3)19(18)7-6-11-8-13(23(24)25)10-15(21)17(11)26-19/h4-10H,1-3H3
InChIKeyXMPIHDFSNUBTAU-UHFFFAOYSA-N
MW374.80 g/mol
LogP4.92
Rot. Bonds1

About 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 19084194) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID19084194
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Name5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(F)c1O2
InChIInChI=1S/C19H16ClFN2O3/c1-18(2)14-9-12(20)4-5-16(14)22(3)19(18)7-6-11-8-13(23(24)25)10-15(21)17(11)26-19/h4-10H,1-3H3
InChIKeyXMPIHDFSNUBTAU-UHFFFAOYSA-N
XLogP4.92
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1',3'-dihydro-1',3',3'-trimethyl-6-nitrospiro(2H-1-benzopyran-2,2'-(2H)indole)
CID 99766
Spiro[2H-1-benzopyran-2,2'-[2H]indole], 1',3'-dihydro-1',3',3'-trimethyl-8-nitro-
CID 107628
4b,14-dimethyl-12-nitro-4b,6,7,14-tetrahydro-5H-chromeno[3,2-j]carbazole
CID 3316951
3',3'-Dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]
CID 4033545
1',3'-Dihydro-1',3',3'-trimethyl-5'-nitrospiro[2H-1-benzopyran-2,2'-[2H]indole]
CID 3007719
5,6'-Dinitro-1,3,3-trimethylspiro(indoline-2,2'-chromene)
CID 3007720
5'-Chloro-1',3',3'-trimethyl-6-nitro-spiro[chromene-2,2'-indoline]
CID 3007721
2-(3',3'-Dimethyl-6-nitrospiro(1-benzopyran-2,2'-indol)-1'(3'H)-yl)ethan-1-ol
CID 3104858
6,6,5a-trimethyl-2-nitro-12H-benzo[e]indolino[2,1-b]1,3-oxazine
CID 3345978
9-fluoro-5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243711
9-fluoro-6,10b-dimethyl-2-nitro-5a-phenyl-11H-chromeno[2,3-b]indole
CID 139243713
2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol
CID 1100888

Frequently Asked Questions

What is the IUPAC name of 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 19084194) is 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CN1c2ccc(Cl)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(F)c1O2.
What is the InChIKey of 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is XMPIHDFSNUBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c1-18(2)14-9-12(20)4-5-16(14)22(3)19(18)7-6-11-8-13(23(24)25)10-15(21)17(11)26-19/h4-10H,1-3H3.
What are the key properties of 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 374.80 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-8-fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).