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

C11H8N4O2S — CID 55149859

IUPAC5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cscn1
InChIInChI=1S/C11H8N4O2S/c12-4-8-3-10(15(16)17)1-2-11(8)13-5-9-6-18-7-14-9/h1-3,6-7,13H,5H2
InChIKeyXPZZYJRMVLAZER-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.54
Rot. Bonds4

About 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile

5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile (PubChem CID 55149859) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
PubChem CID55149859
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cscn1
InChIInChI=1S/C11H8N4O2S/c12-4-8-3-10(15(16)17)1-2-11(8)13-5-9-6-18-7-14-9/h1-3,6-7,13H,5H2
InChIKeyXPZZYJRMVLAZER-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

2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
5-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55261426
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63824001
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
CID 133276252

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The IUPAC name of 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile (CID 55149859) is 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The canonical SMILES for 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1cscn1.
What is the InChIKey of 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The InChIKey is XPZZYJRMVLAZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-4-8-3-10(15(16)17)1-2-11(8)13-5-9-6-18-7-14-9/h1-3,6-7,13H,5H2.
What are the key properties of 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile?
5-nitro-2-(1,3-thiazol-4-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 5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 55149859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).