bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium

C10H15Cl2N2O2S+ — CID 11045881

IUPACbis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium
SMILESC[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H15Cl2N2O2S/c1-14(6-4-11,7-5-12)8-9-2-3-10(17-9)13(15)16/h2-3H,4-8H2,1H3/q+1
InChIKeyYWVYHGFPMONLMH-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.08
Rot. Bonds7

About bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium

bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium (PubChem CID 11045881) has the molecular formula C10H15Cl2N2O2S+ and a molecular weight of 298.22 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium
PubChem CID11045881
Molecular FormulaC10H15Cl2N2O2S+
Molecular Weight298.22 g/mol
Exact Mass297.02
IUPAC Namebis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium
SMILESC[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H15Cl2N2O2S/c1-14(6-4-11,7-5-12)8-9-2-3-10(17-9)13(15)16/h2-3H,4-8H2,1H3/q+1
InChIKeyYWVYHGFPMONLMH-UHFFFAOYSA-N
XLogP3.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium?
The IUPAC name of bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium (CID 11045881) is bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium.
What is the SMILES notation for bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium?
The canonical SMILES for bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium is C[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium?
The InChIKey is YWVYHGFPMONLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N2O2S/c1-14(6-4-11,7-5-12)8-9-2-3-10(17-9)13(15)16/h2-3H,4-8H2,1H3/q+1.
What are the key properties of bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium?
bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium has a molecular weight of 298.22 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium is sourced from PubChem (CID 11045881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).