2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile

C15H17N3O3S — CID 124603955

IUPAC2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
SMILESN#Cc1cc(N[C@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3S/c16-9-11-7-12(1-2-14(11)18(19)20)17-13-3-5-21-15(8-13)4-6-22-10-15/h1-2,7,13,17H,3-6,8,10H2/t13-,15+/m0/s1
InChIKeyRUZBEPCUXZIUNG-DZGCQCFKSA-N
MW319.39 g/mol
LogP2.93
Rot. Bonds3

About 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile

2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile (PubChem CID 124603955) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
PubChem CID124603955
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
SMILESN#Cc1cc(N[C@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3S/c16-9-11-7-12(1-2-14(11)18(19)20)17-13-3-5-21-15(8-13)4-6-22-10-15/h1-2,7,13,17H,3-6,8,10H2/t13-,15+/m0/s1
InChIKeyRUZBEPCUXZIUNG-DZGCQCFKSA-N
XLogP2.93
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.93
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-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile
CID 79898190
3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine
CID 97324835
N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897657
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
CID 115500441
2-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridine-3-carbonitrile
CID 97235146
N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79902139
N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile?
The IUPAC name of 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile (CID 124603955) is 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile.
What is the SMILES notation for 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile?
The canonical SMILES for 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile is N#Cc1cc(N[C@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile?
The InChIKey is RUZBEPCUXZIUNG-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H17N3O3S/c16-9-11-7-12(1-2-14(11)18(19)20)17-13-3-5-21-15(8-13)4-6-22-10-15/h1-2,7,13,17H,3-6,8,10H2/t13-,15+/m0/s1.
What are the key properties of 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile?
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile has a molecular weight of 319.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile is sourced from PubChem (CID 124603955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).