2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile

C12H13N3O2S — CID 107296227

IUPAC2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCC2CCSC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2S/c13-6-10-5-11(1-2-12(10)15(16)17)14-7-9-3-4-18-8-9/h1-2,5,9,14H,3-4,7-8H2
InChIKeyCSKVXMOYSIQZTM-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.63
Rot. Bonds4

About 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile

2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile (PubChem CID 107296227) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
PubChem CID107296227
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCC2CCSC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2S/c13-6-10-5-11(1-2-12(10)15(16)17)14-7-9-3-4-18-8-9/h1-2,5,9,14H,3-4,7-8H2
InChIKeyCSKVXMOYSIQZTM-UHFFFAOYSA-N
XLogP2.63
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
2-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 122153984
2-nitro-5-[2-(oxolan-3-yl)ethylamino]benzonitrile
CID 104844378
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115499958
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile (CID 107296227) is 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile is N#Cc1cc(NCC2CCSC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile?
The InChIKey is CSKVXMOYSIQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-6-10-5-11(1-2-12(10)15(16)17)14-7-9-3-4-18-8-9/h1-2,5,9,14H,3-4,7-8H2.
What are the key properties of 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile?
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile has a molecular weight of 263.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 107296227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).