2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate

C6H10BrN3O3 — CID 156847658

IUPAC2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate
SMILES[H]/N=C(\Br)N(CCOC(C)=O)C(N)=O
InChIInChI=1S/C6H10BrN3O3/c1-4(11)13-3-2-10(5(7)8)6(9)12/h8H,2-3H2,1H3,(H2,9,12)/b8-5+
InChIKeyHWGULCAIXUPTRM-VMPITWQZSA-N
MW252.07 g/mol
LogP0.26
Rot. Bonds3

About 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate

2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate (PubChem CID 156847658) has the molecular formula C6H10BrN3O3 and a molecular weight of 252.07 g/mol. Its IUPAC name is 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate
PubChem CID156847658
Molecular FormulaC6H10BrN3O3
Molecular Weight252.07 g/mol
Exact Mass250.99
IUPAC Name2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate
SMILES[H]/N=C(\Br)N(CCOC(C)=O)C(N)=O
InChIInChI=1S/C6H10BrN3O3/c1-4(11)13-3-2-10(5(7)8)6(9)12/h8H,2-3H2,1H3,(H2,9,12)/b8-5+
InChIKeyHWGULCAIXUPTRM-VMPITWQZSA-N
XLogP0.26
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(Aminoiminomethyl)-N-methylglycine ethyl ester
CID 10197817
2-[Carbamimidoyl(methyl)amino]ethyl acetate
CID 54024263
2-[Carbamoyl(methyl)amino]ethyl acetate
CID 144084342
2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847503
Ethyl 2-[carbamoyl(carbonobromidimidoyl)amino]acetate
CID 156847508
2-[Carbamoyl(methanimidoyl)amino]ethyl acetate
CID 156847595

Frequently Asked Questions

What is the IUPAC name of 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate?
The IUPAC name of 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate (CID 156847658) is 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate.
What is the SMILES notation for 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate?
The canonical SMILES for 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate is [H]/N=C(\Br)N(CCOC(C)=O)C(N)=O.
What is the InChIKey of 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate?
The InChIKey is HWGULCAIXUPTRM-VMPITWQZSA-N. The full InChI is InChI=1S/C6H10BrN3O3/c1-4(11)13-3-2-10(5(7)8)6(9)12/h8H,2-3H2,1H3,(H2,9,12)/b8-5+.
What are the key properties of 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate?
2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate has a molecular weight of 252.07 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamoyl(carbonobromidimidoyl)amino]ethyl acetate is sourced from PubChem (CID 156847658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).