2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine

C7H10Cl2N6O2 — CID 137296906

IUPAC2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine
SMILESO=[N+]([O-])c1[nH]cnc1/N=N/N(CCCl)CCCl
InChIInChI=1S/C7H10Cl2N6O2/c8-1-3-14(4-2-9)13-12-6-7(15(16)17)11-5-10-6/h5H,1-4H2,(H,10,11)/b13-12+
InChIKeyVQMFKXFKNXCYSB-OUKQBFOZSA-N
MW281.10 g/mol
LogP2.10
Rot. Bonds7

About 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine

2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine (PubChem CID 137296906) has the molecular formula C7H10Cl2N6O2 and a molecular weight of 281.10 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine
PubChem CID137296906
Molecular FormulaC7H10Cl2N6O2
Molecular Weight281.10 g/mol
Exact Mass280.02
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine
SMILESO=[N+]([O-])c1[nH]cnc1/N=N/N(CCCl)CCCl
InChIInChI=1S/C7H10Cl2N6O2/c8-1-3-14(4-2-9)13-12-6-7(15(16)17)11-5-10-6/h5H,1-4H2,(H,10,11)/b13-12+
InChIKeyVQMFKXFKNXCYSB-OUKQBFOZSA-N
XLogP2.10
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine (CID 137296906) is 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine is O=[N+]([O-])c1[nH]cnc1/N=N/N(CCCl)CCCl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine?
The InChIKey is VQMFKXFKNXCYSB-OUKQBFOZSA-N. The full InChI is InChI=1S/C7H10Cl2N6O2/c8-1-3-14(4-2-9)13-12-6-7(15(16)17)11-5-10-6/h5H,1-4H2,(H,10,11)/b13-12+.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine?
2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine has a molecular weight of 281.10 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine is sourced from PubChem (CID 137296906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).