5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile

C12H13N3O2S — CID 51081398

IUPAC5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCSCC1
InChIInChI=1S/C12H13N3O2S/c13-9-10-8-11(15(16)17)2-3-12(10)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7H2
InChIKeyTYHJBUCGOHKXCN-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.41
Rot. Bonds2

About 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile

5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile (PubChem CID 51081398) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
PubChem CID51081398
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCSCC1
InChIInChI=1S/C12H13N3O2S/c13-9-10-8-11(15(16)17)2-3-12(10)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7H2
InChIKeyTYHJBUCGOHKXCN-UHFFFAOYSA-N
XLogP2.41
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
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CID 18280249
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
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2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile (CID 51081398) is 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCCSCC1.
What is the InChIKey of 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is TYHJBUCGOHKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-9-10-8-11(15(16)17)2-3-12(10)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7H2.
What are the key properties of 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile?
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 263.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 51081398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).