N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C11H16Cl2N3O4P — CID 10618216

IUPACN-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESNP(=O)(OCc1ccccc1[N+](=O)[O-])N(CCCl)CCCl
InChIInChI=1S/C11H16Cl2N3O4P/c12-5-7-15(8-6-13)21(14,19)20-9-10-3-1-2-4-11(10)16(17)18/h1-4H,5-9H2,(H2,14,19)
InChIKeyVWSOGIZHXGRMDM-UHFFFAOYSA-N
MW356.15 g/mol
LogP2.96
Rot. Bonds9

About N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 10618216) has the molecular formula C11H16Cl2N3O4P and a molecular weight of 356.15 g/mol. Its IUPAC name is N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID10618216
Molecular FormulaC11H16Cl2N3O4P
Molecular Weight356.15 g/mol
Exact Mass355.03
IUPAC NameN-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESNP(=O)(OCc1ccccc1[N+](=O)[O-])N(CCCl)CCCl
InChIInChI=1S/C11H16Cl2N3O4P/c12-5-7-15(8-6-13)21(14,19)20-9-10-3-1-2-4-11(10)16(17)18/h1-4H,5-9H2,(H2,14,19)
InChIKeyVWSOGIZHXGRMDM-UHFFFAOYSA-N
XLogP2.96
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 10618216) is N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is NP(=O)(OCc1ccccc1[N+](=O)[O-])N(CCCl)CCCl.
What is the InChIKey of N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is VWSOGIZHXGRMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N3O4P/c12-5-7-15(8-6-13)21(14,19)20-9-10-3-1-2-4-11(10)16(17)18/h1-4H,5-9H2,(H2,14,19).
What are the key properties of N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 356.15 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 10618216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).