7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C19H9BrN4O5S — CID 4706934

IUPAC7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1nncs1
InChIInChI=1S/C19H9BrN4O5S/c20-10-4-5-13-12(7-10)16(25)14-15(9-2-1-3-11(6-9)24(27)28)23(18(26)17(14)29-13)19-22-21-8-30-19/h1-8,15H
InChIKeyNGRLLCDGWFWTKH-UHFFFAOYSA-N
MW485.28 g/mol
LogP4.07
Rot. Bonds3

About 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706934) has the molecular formula C19H9BrN4O5S and a molecular weight of 485.28 g/mol. Its IUPAC name is 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4706934
Molecular FormulaC19H9BrN4O5S
Molecular Weight485.28 g/mol
Exact Mass483.95
IUPAC Name7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1nncs1
InChIInChI=1S/C19H9BrN4O5S/c20-10-4-5-13-12(7-10)16(25)14-15(9-2-1-3-11(6-9)24(27)28)23(18(26)17(14)29-13)19-22-21-8-30-19/h1-8,15H
InChIKeyNGRLLCDGWFWTKH-UHFFFAOYSA-N
XLogP4.07
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

7-bromo-1-phenyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706931
7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706965
7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706946
(1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2029999
7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706972
2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855363
(1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 34821228
7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3897236
7-bromo-1-(3-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704932
1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3807454
(1R)-1-(3-fluorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015216
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144435

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706934) is 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1nncs1.
What is the InChIKey of 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is NGRLLCDGWFWTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrN4O5S/c20-10-4-5-13-12(7-10)16(25)14-15(9-2-1-3-11(6-9)24(27)28)23(18(26)17(14)29-13)19-22-21-8-30-19/h1-8,15H.
What are the key properties of 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 485.28 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).