3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile

C10H4BrN3O2S — CID 52921006

IUPAC3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Br)nsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H4BrN3O2S/c11-10-8(5-12)9(17-13-10)6-1-3-7(4-2-6)14(15)16/h1-4H
InChIKeyBMRPPGLXUYJMAK-UHFFFAOYSA-N
MW310.13 g/mol
LogP3.35
Rot. Bonds2

About 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile

3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile (PubChem CID 52921006) has the molecular formula C10H4BrN3O2S and a molecular weight of 310.13 g/mol. Its IUPAC name is 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile
PubChem CID52921006
Molecular FormulaC10H4BrN3O2S
Molecular Weight310.13 g/mol
Exact Mass308.92
IUPAC Name3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Br)nsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H4BrN3O2S/c11-10-8(5-12)9(17-13-10)6-1-3-7(4-2-6)14(15)16/h1-4H
InChIKeyBMRPPGLXUYJMAK-UHFFFAOYSA-N
XLogP3.35
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 53.35
H-Bond Donors ≤ 50
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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Related Compounds

3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile
CID 11097466
2-acetyl-6-bromo-4-nitrobenzonitrile
CID 171009606
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile
CID 169494308
2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3760538
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 135872784
2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
CID 118823200
2-amino-4-(2-chlorophenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5258576
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
1-bromo-4-nitrobenzene;ethane
CID 91498714
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile (CID 52921006) is 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile is N#Cc1c(Br)nsc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is BMRPPGLXUYJMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrN3O2S/c11-10-8(5-12)9(17-13-10)6-1-3-7(4-2-6)14(15)16/h1-4H.
What are the key properties of 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile?
3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 310.13 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 52921006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).