1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane

C11H17N3O2S — CID 764264

IUPAC1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C11H17N3O2S/c1-12-5-2-6-13(8-7-12)9-10-3-4-11(17-10)14(15)16/h3-4H,2,5-9H2,1H3
InChIKeyGBHZSHONVQIEDE-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.79
Rot. Bonds3

About 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane

1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 764264) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane
PubChem CID764264
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C11H17N3O2S/c1-12-5-2-6-13(8-7-12)9-10-3-4-11(17-10)14(15)16/h3-4H,2,5-9H2,1H3
InChIKeyGBHZSHONVQIEDE-UHFFFAOYSA-N
XLogP1.79
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane (CID 764264) is 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane is CN1CCCN(Cc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is GBHZSHONVQIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-12-5-2-6-13(8-7-12)9-10-3-4-11(17-10)14(15)16/h3-4H,2,5-9H2,1H3.
What are the key properties of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane?
1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 255.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 764264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).