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

C10H15Cl3N2O2S — CID 11045880

IUPACbis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride
SMILESC[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])s1.[Cl-]
InChIInChI=1S/C10H15Cl2N2O2S.ClH/c1-14(6-4-11,7-5-12)8-9-2-3-10(17-9)13(15)16;/h2-3H,4-8H2,1H3;1H/q+1;/p-1
InChIKeyCHXJGFLOWZIAOI-UHFFFAOYSA-M
MW333.67 g/mol
LogP0.08
Rot. Bonds7

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

bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride (PubChem CID 11045880) has the molecular formula C10H15Cl3N2O2S and a molecular weight of 333.67 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride
PubChem CID11045880
Molecular FormulaC10H15Cl3N2O2S
Molecular Weight333.67 g/mol
Exact Mass331.99
IUPAC Namebis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride
SMILESC[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])s1.[Cl-]
InChIInChI=1S/C10H15Cl2N2O2S.ClH/c1-14(6-4-11,7-5-12)8-9-2-3-10(17-9)13(15)16;/h2-3H,4-8H2,1H3;1H/q+1;/p-1
InChIKeyCHXJGFLOWZIAOI-UHFFFAOYSA-M
XLogP0.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 50.08
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 chloride?
The IUPAC name of bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride (CID 11045880) is bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride.
What is the SMILES notation for bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride?
The canonical SMILES for bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride is C[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])s1.[Cl-].
What is the InChIKey of bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride?
The InChIKey is CHXJGFLOWZIAOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15Cl2N2O2S.ClH/c1-14(6-4-11,7-5-12)8-9-2-3-10(17-9)13(15)16;/h2-3H,4-8H2,1H3;1H/q+1;/p-1.
What are the key properties of bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride?
bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride has a molecular weight of 333.67 g/mol, XLogP of 0.08, 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 chloride is sourced from PubChem (CID 11045880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).