N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide

C7H14Cl2N8O8 — CID 13244994

IUPACN-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide
SMILESO=[N+]([O-])N(CCCl)CN(CN(CN(CCCl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14Cl2N8O8/c8-1-3-10(14(18)19)5-12(16(22)23)7-13(17(24)25)6-11(4-2-9)15(20)21/h1-7H2
InChIKeyJNISDGWGGBBZAO-UHFFFAOYSA-N
MW409.14 g/mol
LogP-0.69
Rot. Bonds14

About N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide

N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide (PubChem CID 13244994) has the molecular formula C7H14Cl2N8O8 and a molecular weight of 409.14 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide
PubChem CID13244994
Molecular FormulaC7H14Cl2N8O8
Molecular Weight409.14 g/mol
Exact Mass408.03
IUPAC NameN-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide
SMILESO=[N+]([O-])N(CCCl)CN(CN(CN(CCCl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14Cl2N8O8/c8-1-3-10(14(18)19)5-12(16(22)23)7-13(17(24)25)6-11(4-2-9)15(20)21/h1-7H2
InChIKeyJNISDGWGGBBZAO-UHFFFAOYSA-N
XLogP-0.69
TPSA185.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.14
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide?
The IUPAC name of N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide (CID 13244994) is N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide.
What is the SMILES notation for N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide?
The canonical SMILES for N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide is O=[N+]([O-])N(CCCl)CN(CN(CN(CCCl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide?
The InChIKey is JNISDGWGGBBZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2N8O8/c8-1-3-10(14(18)19)5-12(16(22)23)7-13(17(24)25)6-11(4-2-9)15(20)21/h1-7H2.
What are the key properties of N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide?
N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide has a molecular weight of 409.14 g/mol, XLogP of -0.69, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[[[[2-chloroethyl(nitro)amino]methyl-nitroamino]methyl-nitroamino]methyl]nitramide is sourced from PubChem (CID 13244994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).