2-bromo-9-nitrothiopyrano[3,2-b]chromene

C12H6BrNO3S — CID 70557680

IUPAC2-bromo-9-nitrothiopyrano[3,2-b]chromene
SMILESO=[N+]([O-])c1cccc2c1C=C1SC(Br)=CC=C1O2
InChIInChI=1S/C12H6BrNO3S/c13-12-5-4-10-11(18-12)6-7-8(14(15)16)2-1-3-9(7)17-10/h1-6H
InChIKeyLRWMALZSELMLCT-UHFFFAOYSA-N
MW324.16 g/mol
LogP4.20
Rot. Bonds1

About 2-bromo-9-nitrothiopyrano[3,2-b]chromene

2-bromo-9-nitrothiopyrano[3,2-b]chromene (PubChem CID 70557680) has the molecular formula C12H6BrNO3S and a molecular weight of 324.16 g/mol. Its IUPAC name is 2-bromo-9-nitrothiopyrano[3,2-b]chromene.

Molecular Properties

Compound Name2-bromo-9-nitrothiopyrano[3,2-b]chromene
PubChem CID70557680
Molecular FormulaC12H6BrNO3S
Molecular Weight324.16 g/mol
Exact Mass322.93
IUPAC Name2-bromo-9-nitrothiopyrano[3,2-b]chromene
SMILESO=[N+]([O-])c1cccc2c1C=C1SC(Br)=CC=C1O2
InChIInChI=1S/C12H6BrNO3S/c13-12-5-4-10-11(18-12)6-7-8(14(15)16)2-1-3-9(7)17-10/h1-6H
InChIKeyLRWMALZSELMLCT-UHFFFAOYSA-N
XLogP4.20
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 54.20
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'}

Analyze 2-bromo-9-nitrothiopyrano[3,2-b]chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
4,6-dinitrophenoxathiine
CID 102101397
1-nitro-12H-benzo[a]xanthene-9,10-dione
CID 151666236
1-bromo-2-nitrobenzene
CID 158366116
3-nitro-1,2-benzoxathiine
CID 70395522
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
2-methyl-4-nitro-1H-indene
CID 118331948
2-(2-bromo-6-nitrophenyl)propan-2-amine
CID 164653573
2-chloro-3-nitrodibenzo-p-dioxin
CID 13308338
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-bromo-2-nitrobenzene;ethane
CID 91072043

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-nitrothiopyrano[3,2-b]chromene?
The IUPAC name of 2-bromo-9-nitrothiopyrano[3,2-b]chromene (CID 70557680) is 2-bromo-9-nitrothiopyrano[3,2-b]chromene.
What is the SMILES notation for 2-bromo-9-nitrothiopyrano[3,2-b]chromene?
The canonical SMILES for 2-bromo-9-nitrothiopyrano[3,2-b]chromene is O=[N+]([O-])c1cccc2c1C=C1SC(Br)=CC=C1O2.
What is the InChIKey of 2-bromo-9-nitrothiopyrano[3,2-b]chromene?
The InChIKey is LRWMALZSELMLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrNO3S/c13-12-5-4-10-11(18-12)6-7-8(14(15)16)2-1-3-9(7)17-10/h1-6H.
What are the key properties of 2-bromo-9-nitrothiopyrano[3,2-b]chromene?
2-bromo-9-nitrothiopyrano[3,2-b]chromene has a molecular weight of 324.16 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-nitrothiopyrano[3,2-b]chromene is sourced from PubChem (CID 70557680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).