4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile

C11H8N4O2S — CID 113444433

IUPAC4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2nccs2)c1
InChIInChI=1S/C11H8N4O2S/c12-6-8-1-2-10(15(16)17)9(5-8)14-7-11-13-3-4-18-11/h1-5,14H,7H2
InChIKeyBQRCLNZLJPIWDB-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.54
Rot. Bonds4

About 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile

4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile (PubChem CID 113444433) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
PubChem CID113444433
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2nccs2)c1
InChIInChI=1S/C11H8N4O2S/c12-6-8-1-2-10(15(16)17)9(5-8)14-7-11-13-3-4-18-11/h1-5,14H,7H2
InChIKeyBQRCLNZLJPIWDB-UHFFFAOYSA-N
XLogP2.54
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 82989833
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
2-(1,3-thiazol-2-ylmethylamino)pyridine-4-carbonitrile
CID 61284852
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile (CID 113444433) is 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCc2nccs2)c1.
What is the InChIKey of 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The InChIKey is BQRCLNZLJPIWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-6-8-1-2-10(15(16)17)9(5-8)14-7-11-13-3-4-18-11/h1-5,14H,7H2.
What are the key properties of 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile?
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile has a molecular weight of 260.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 113444433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).