4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one

C13H19Cl2N2O5PS — CID 58463667

IUPAC4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one
SMILESCC(=O)CC(OP(C)(=O)N(CCCl)CCCl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H19Cl2N2O5PS/c1-10(18)9-11(12-3-4-13(24-12)17(19)20)22-23(2,21)16(7-5-14)8-6-15/h3-4,11H,5-9H2,1-2H3
InChIKeyCMAXROUQOVZIET-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.30
Rot. Bonds11

About 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one

4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one (PubChem CID 58463667) has the molecular formula C13H19Cl2N2O5PS and a molecular weight of 417.25 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one
PubChem CID58463667
Molecular FormulaC13H19Cl2N2O5PS
Molecular Weight417.25 g/mol
Exact Mass416.01
IUPAC Name4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one
SMILESCC(=O)CC(OP(C)(=O)N(CCCl)CCCl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H19Cl2N2O5PS/c1-10(18)9-11(12-3-4-13(24-12)17(19)20)22-23(2,21)16(7-5-14)8-6-15/h3-4,11H,5-9H2,1-2H3
InChIKeyCMAXROUQOVZIET-UHFFFAOYSA-N
XLogP4.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one?
The IUPAC name of 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one (CID 58463667) is 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one?
The canonical SMILES for 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one is CC(=O)CC(OP(C)(=O)N(CCCl)CCCl)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one?
The InChIKey is CMAXROUQOVZIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N2O5PS/c1-10(18)9-11(12-3-4-13(24-12)17(19)20)22-23(2,21)16(7-5-14)8-6-15/h3-4,11H,5-9H2,1-2H3.
What are the key properties of 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one?
4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one has a molecular weight of 417.25 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one is sourced from PubChem (CID 58463667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).