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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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).