2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile

C11H14N4O2S — CID 84757769

IUPAC2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])s1)N1CCCNCC1
InChIInChI=1S/C11H14N4O2S/c12-8-9(14-6-1-4-13-5-7-14)10-2-3-11(18-10)15(16)17/h2-3,9,13H,1,4-7H2
InChIKeyUJXVNIIAGCMCOK-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.52
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile

2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile (PubChem CID 84757769) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
PubChem CID84757769
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])s1)N1CCCNCC1
InChIInChI=1S/C11H14N4O2S/c12-8-9(14-6-1-4-13-5-7-14)10-2-3-11(18-10)15(16)17/h2-3,9,13H,1,4-7H2
InChIKeyUJXVNIIAGCMCOK-UHFFFAOYSA-N
XLogP1.52
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.52
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

1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
CID 171284439
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171284440
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078
(2S)-2-piperazin-1-yl-2-thiophen-2-ylacetonitrile
CID 8893243
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748689
2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 79984500
2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
CID 84749217
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457123

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile (CID 84757769) is 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile is N#CC(c1ccc([N+](=O)[O-])s1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile?
The InChIKey is UJXVNIIAGCMCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c12-8-9(14-6-1-4-13-5-7-14)10-2-3-11(18-10)15(16)17/h2-3,9,13H,1,4-7H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile?
2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile has a molecular weight of 266.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile is sourced from PubChem (CID 84757769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).