1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine

C3H8BrN5O3 — CID 135467398

IUPAC1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])N(CCBr)NO
InChIInChI=1S/C3H8BrN5O3/c4-1-2-8(7-10)3(5)6-9(11)12/h7,10H,1-2H2,(H2,5,6)
InChIKeyUUSLNUCWSFAEGQ-UHFFFAOYSA-N
MW242.03 g/mol
LogP-0.92
Rot. Bonds4

About 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine

1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine (PubChem CID 135467398) has the molecular formula C3H8BrN5O3 and a molecular weight of 242.03 g/mol. Its IUPAC name is 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine.

Molecular Properties

Compound Name1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine
PubChem CID135467398
Molecular FormulaC3H8BrN5O3
Molecular Weight242.03 g/mol
Exact Mass240.98
IUPAC Name1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])N(CCBr)NO
InChIInChI=1S/C3H8BrN5O3/c4-1-2-8(7-10)3(5)6-9(11)12/h7,10H,1-2H2,(H2,5,6)
InChIKeyUUSLNUCWSFAEGQ-UHFFFAOYSA-N
XLogP-0.92
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine?
The IUPAC name of 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine (CID 135467398) is 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine.
What is the SMILES notation for 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine?
The canonical SMILES for 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine is NC(=N[N+](=O)[O-])N(CCBr)NO.
What is the InChIKey of 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine?
The InChIKey is UUSLNUCWSFAEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8BrN5O3/c4-1-2-8(7-10)3(5)6-9(11)12/h7,10H,1-2H2,(H2,5,6).
What are the key properties of 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine?
1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine has a molecular weight of 242.03 g/mol, XLogP of -0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-1-(hydroxyamino)-2-nitroguanidine is sourced from PubChem (CID 135467398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).