bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium

C9H12Cl2N2O5P+ — CID 89385661

IUPACbis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium
SMILESO=[N+]([O-])c1ccc(CO[P+](=O)N(CCCl)CCCl)o1
InChIInChI=1S/C9H12Cl2N2O5P/c10-3-5-12(6-4-11)19(16)17-7-8-1-2-9(18-8)13(14)15/h1-2H,3-7H2/q+1
InChIKeyZVXMTNATNDRNOP-UHFFFAOYSA-N
MW330.08 g/mol
LogP3.14
Rot. Bonds9

About bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium

bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium (PubChem CID 89385661) has the molecular formula C9H12Cl2N2O5P+ and a molecular weight of 330.08 g/mol. Its IUPAC name is bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium
PubChem CID89385661
Molecular FormulaC9H12Cl2N2O5P+
Molecular Weight330.08 g/mol
Exact Mass328.99
IUPAC Namebis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium
SMILESO=[N+]([O-])c1ccc(CO[P+](=O)N(CCCl)CCCl)o1
InChIInChI=1S/C9H12Cl2N2O5P/c10-3-5-12(6-4-11)19(16)17-7-8-1-2-9(18-8)13(14)15/h1-2H,3-7H2/q+1
InChIKeyZVXMTNATNDRNOP-UHFFFAOYSA-N
XLogP3.14
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 53.14
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

N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
(5-nitrofuran-2-yl)methanamine
CID 13211642
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 58463604
(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
CID 10576515
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
CID 43143176
3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol
CID 157432654
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium?
The IUPAC name of bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium (CID 89385661) is bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium.
What is the SMILES notation for bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium?
The canonical SMILES for bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium is O=[N+]([O-])c1ccc(CO[P+](=O)N(CCCl)CCCl)o1.
What is the InChIKey of bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium?
The InChIKey is ZVXMTNATNDRNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O5P/c10-3-5-12(6-4-11)19(16)17-7-8-1-2-9(18-8)13(14)15/h1-2H,3-7H2/q+1.
What are the key properties of bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium?
bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium has a molecular weight of 330.08 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium is sourced from PubChem (CID 89385661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).