1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate

C15H6F2N3O4- — CID 170412015

IUPAC1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate
SMILESO=c1c2c(F)cc(F)cc2[nH]c2c([O-])c3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C15H7F2N3O4/c16-6-3-9(17)12-10(4-6)18-14-13(21)8-5-7(20(23)24)1-2-11(8)19(14)15(12)22/h1-5,18,21H/p-1
InChIKeyVSHSDIQEYRRFLV-UHFFFAOYSA-M
MW330.23 g/mol
LogP2.19
Rot. Bonds1

About 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate

1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate (PubChem CID 170412015) has the molecular formula C15H6F2N3O4- and a molecular weight of 330.23 g/mol. Its IUPAC name is 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate.

Molecular Properties

Compound Name1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate
PubChem CID170412015
Molecular FormulaC15H6F2N3O4-
Molecular Weight330.23 g/mol
Exact Mass330.03
IUPAC Name1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate
SMILESO=c1c2c(F)cc(F)cc2[nH]c2c([O-])c3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C15H7F2N3O4/c16-6-3-9(17)12-10(4-6)18-14-13(21)8-5-7(20(23)24)1-2-11(8)19(14)15(12)22/h1-5,18,21H/p-1
InChIKeyVSHSDIQEYRRFLV-UHFFFAOYSA-M
XLogP2.19
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate?
The IUPAC name of 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate (CID 170412015) is 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate.
What is the SMILES notation for 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate?
The canonical SMILES for 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate is O=c1c2c(F)cc(F)cc2[nH]c2c([O-])c3cc([N+](=O)[O-])ccc3n12.
What is the InChIKey of 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate?
The InChIKey is VSHSDIQEYRRFLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H7F2N3O4/c16-6-3-9(17)12-10(4-6)18-14-13(21)8-5-7(20(23)24)1-2-11(8)19(14)15(12)22/h1-5,18,21H/p-1.
What are the key properties of 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate?
1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate has a molecular weight of 330.23 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-8-nitro-12-oxo-5H-indolo[2,1-b]quinazolin-6-olate is sourced from PubChem (CID 170412015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).