[bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium

C7H13BrN3O3+ — CID 156847551

IUPAC[bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium
SMILESCCOC(=O)CCN(C(=[NH2+])Br)C(N)=O
InChIInChI=1S/C7H12BrN3O3/c1-2-14-5(12)3-4-11(6(8)9)7(10)13/h9H,2-4H2,1H3,(H2,10,13)/p+1
InChIKeyVJTBSGKSECAEJQ-UHFFFAOYSA-O
MW267.10 g/mol
LogP-1.17
Rot. Bonds4

About [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium

[bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium (PubChem CID 156847551) has the molecular formula C7H13BrN3O3+ and a molecular weight of 267.10 g/mol. Its IUPAC name is [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium.

Molecular Properties

Compound Name[bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium
PubChem CID156847551
Molecular FormulaC7H13BrN3O3+
Molecular Weight267.10 g/mol
Exact Mass266.01
IUPAC Name[bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium
SMILESCCOC(=O)CCN(C(=[NH2+])Br)C(N)=O
InChIInChI=1S/C7H12BrN3O3/c1-2-14-5(12)3-4-11(6(8)9)7(10)13/h9H,2-4H2,1H3,(H2,10,13)/p+1
InChIKeyVJTBSGKSECAEJQ-UHFFFAOYSA-O
XLogP-1.17
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.10
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[Carbamimidoyl(methyl)amino]propyl acetate
CID 53761635
Ethyl 3-[carbamoyl(methyl)amino]propanoate
CID 57081518
Ethyl 3-[carbamimidoyl(methyl)amino]propanoate
CID 87620028
Methyl 3-[carbamimidoyl(methyl)amino]propanoate
CID 87620649
Propyl 3-[carbamimidoyl(methyl)amino]propanoate
CID 87621357
Ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol
CID 156847467
ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847622
Ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate
CID 156847468

Frequently Asked Questions

What is the IUPAC name of [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium?
The IUPAC name of [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium (CID 156847551) is [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium.
What is the SMILES notation for [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium?
The canonical SMILES for [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium is CCOC(=O)CCN(C(=[NH2+])Br)C(N)=O.
What is the InChIKey of [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium?
The InChIKey is VJTBSGKSECAEJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12BrN3O3/c1-2-14-5(12)3-4-11(6(8)9)7(10)13/h9H,2-4H2,1H3,(H2,10,13)/p+1.
What are the key properties of [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium?
[bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium has a molecular weight of 267.10 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium is sourced from PubChem (CID 156847551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).