1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide

C12H19BrN3O4PS — CID 58463755

IUPAC1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCCCN1CCN(CCBr)P1(=O)OCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H19BrN3O4PS/c1-2-6-14-8-9-15(7-5-13)21(14,19)20-10-11-3-4-12(22-11)16(17)18/h3-4H,2,5-10H2,1H3
InChIKeyDUVBVHGLPYVMGL-UHFFFAOYSA-N
MW412.25 g/mol
LogP3.70
Rot. Bonds8

About 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide

1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 58463755) has the molecular formula C12H19BrN3O4PS and a molecular weight of 412.25 g/mol. Its IUPAC name is 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID58463755
Molecular FormulaC12H19BrN3O4PS
Molecular Weight412.25 g/mol
Exact Mass411.00
IUPAC Name1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCCCN1CCN(CCBr)P1(=O)OCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H19BrN3O4PS/c1-2-6-14-8-9-15(7-5-13)21(14,19)20-10-11-3-4-12(22-11)16(17)18/h3-4H,2,5-10H2,1H3
InChIKeyDUVBVHGLPYVMGL-UHFFFAOYSA-N
XLogP3.70
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

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2-(2-chloroethyl)-5-nitrothiophene
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2-(5-nitrothiophen-2-yl)ethyl acetate
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2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile
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[1-[(5-nitrothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine
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1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078
1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 113375105
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939714

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide (CID 58463755) is 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide is CCCN1CCN(CCBr)P1(=O)OCc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is DUVBVHGLPYVMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN3O4PS/c1-2-6-14-8-9-15(7-5-13)21(14,19)20-10-11-3-4-12(22-11)16(17)18/h3-4H,2,5-10H2,1H3.
What are the key properties of 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide?
1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 412.25 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 58463755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).