2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile

C11H8N4O2S — CID 113324180

IUPAC2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O2S/c12-6-8-5-9(1-2-10(8)15(16)17)14-7-11-13-3-4-18-11/h1-5,14H,7H2
InChIKeyOBGLKQRLVJIKCA-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.54
Rot. Bonds4

About 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile

2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile (PubChem CID 113324180) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
PubChem CID113324180
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O2S/c12-6-8-5-9(1-2-10(8)15(16)17)14-7-11-13-3-4-18-11/h1-5,14H,7H2
InChIKeyOBGLKQRLVJIKCA-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-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113444433
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile
CID 99718669

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile (CID 113324180) is 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile is N#Cc1cc(NCc2nccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The InChIKey is OBGLKQRLVJIKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-6-8-5-9(1-2-10(8)15(16)17)14-7-11-13-3-4-18-11/h1-5,14H,7H2.
What are the key properties of 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile?
2-nitro-5-(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 2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 113324180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).