N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide

C13H13BrN4O3 — CID 166085685

IUPACN'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide
SMILESCCOc1c(Nc2cc(Br)cc(/C(N)=N/N)c2)c(=O)c1=O
InChIInChI=1S/C13H13BrN4O3/c1-2-21-12-9(10(19)11(12)20)17-8-4-6(13(15)18-16)3-7(14)5-8/h3-5,17H,2,16H2,1H3,(H2,15,18)
InChIKeyHPQJPGHCUGHQFH-UHFFFAOYSA-N
MW353.18 g/mol
LogP0.77
Rot. Bonds5

About N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide

N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide (PubChem CID 166085685) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide
PubChem CID166085685
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide
SMILESCCOc1c(Nc2cc(Br)cc(/C(N)=N/N)c2)c(=O)c1=O
InChIInChI=1S/C13H13BrN4O3/c1-2-21-12-9(10(19)11(12)20)17-8-4-6(13(15)18-16)3-7(14)5-8/h3-5,17H,2,16H2,1H3,(H2,15,18)
InChIKeyHPQJPGHCUGHQFH-UHFFFAOYSA-N
XLogP0.77
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide?
The IUPAC name of N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide (CID 166085685) is N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide?
The canonical SMILES for N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide is CCOc1c(Nc2cc(Br)cc(/C(N)=N/N)c2)c(=O)c1=O.
What is the InChIKey of N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide?
The InChIKey is HPQJPGHCUGHQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-2-21-12-9(10(19)11(12)20)17-8-4-6(13(15)18-16)3-7(14)5-8/h3-5,17H,2,16H2,1H3,(H2,15,18).
What are the key properties of N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide?
N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide has a molecular weight of 353.18 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 166085685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).