N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid

C9H13Br2N2O6P — CID 54309944

IUPACN,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
SMILESO=[N+]([O-])c1ccc(COP(=O)(O)N(CCBr)CCBr)o1
InChIInChI=1S/C9H13Br2N2O6P/c10-3-5-12(6-4-11)20(16,17)18-7-8-1-2-9(19-8)13(14)15/h1-2H,3-7H2,(H,16,17)
InChIKeySKDZESQZLRIGAE-UHFFFAOYSA-N
MW435.99 g/mol
LogP2.90
Rot. Bonds9

About N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid

N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid (PubChem CID 54309944) has the molecular formula C9H13Br2N2O6P and a molecular weight of 435.99 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid.

Molecular Properties

Compound NameN,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
PubChem CID54309944
Molecular FormulaC9H13Br2N2O6P
Molecular Weight435.99 g/mol
Exact Mass433.89
IUPAC NameN,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
SMILESO=[N+]([O-])c1ccc(COP(=O)(O)N(CCBr)CCBr)o1
InChIInChI=1S/C9H13Br2N2O6P/c10-3-5-12(6-4-11)20(16,17)18-7-8-1-2-9(19-8)13(14)15/h1-2H,3-7H2,(H,16,17)
InChIKeySKDZESQZLRIGAE-UHFFFAOYSA-N
XLogP2.90
TPSA106.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.99
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol
CID 90222664
3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol
CID 157432654
N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 113468312
[4-[(5-nitrofuran-2-yl)methoxy]cyclohexyl]methanol
CID 106825517
bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium
CID 89385661
(5-nitrofuran-2-yl)methanamine
CID 13211642
(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
CID 10576515
2-(dipropoxyphosphorylmethyl)-5-nitrofuran
CID 71392787

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid?
The IUPAC name of N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid (CID 54309944) is N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid.
What is the SMILES notation for N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid?
The canonical SMILES for N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid is O=[N+]([O-])c1ccc(COP(=O)(O)N(CCBr)CCBr)o1.
What is the InChIKey of N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid?
The InChIKey is SKDZESQZLRIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2N2O6P/c10-3-5-12(6-4-11)20(16,17)18-7-8-1-2-9(19-8)13(14)15/h1-2H,3-7H2,(H,16,17).
What are the key properties of N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid?
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid has a molecular weight of 435.99 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid is sourced from PubChem (CID 54309944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).