1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C9H14Cl2N3O5P — CID 58463604

IUPAC1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESNP(=O)(OCc1ccc([N+](=O)[O-])o1)C(CCl)NCCCl
InChIInChI=1S/C9H14Cl2N3O5P/c10-3-4-13-8(5-11)20(12,17)18-6-7-1-2-9(19-7)14(15)16/h1-2,8,13H,3-6H2,(H2,12,17)
InChIKeyHTEPVZVOKMCSID-UHFFFAOYSA-N
MW346.11 g/mol
LogP2.25
Rot. Bonds9

About 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 58463604) has the molecular formula C9H14Cl2N3O5P and a molecular weight of 346.11 g/mol. Its IUPAC name is 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound Name1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID58463604
Molecular FormulaC9H14Cl2N3O5P
Molecular Weight346.11 g/mol
Exact Mass345.00
IUPAC Name1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESNP(=O)(OCc1ccc([N+](=O)[O-])o1)C(CCl)NCCCl
InChIInChI=1S/C9H14Cl2N3O5P/c10-3-4-13-8(5-11)20(12,17)18-6-7-1-2-9(19-7)14(15)16/h1-2,8,13H,3-6H2,(H2,12,17)
InChIKeyHTEPVZVOKMCSID-UHFFFAOYSA-N
XLogP2.25
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 52.25
H-Bond Donors ≤ 52
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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Related Compounds

2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
CID 10576515
(5-nitrofuran-2-yl)methanamine
CID 13211642
bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]-oxophosphanium
CID 89385661
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
N-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]propan-1-amine
CID 62338618

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 58463604) is 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is NP(=O)(OCc1ccc([N+](=O)[O-])o1)C(CCl)NCCCl.
What is the InChIKey of 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is HTEPVZVOKMCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2N3O5P/c10-3-4-13-8(5-11)20(12,17)18-6-7-1-2-9(19-7)14(15)16/h1-2,8,13H,3-6H2,(H2,12,17).
What are the key properties of 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 346.11 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 58463604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).