2-(2-bromopropanoylamino)propanediamide

C6H10BrN3O3 — CID 139929169

IUPAC2-(2-bromopropanoylamino)propanediamide
SMILESCC(Br)C(=O)NC(C(N)=O)C(N)=O
InChIInChI=1S/C6H10BrN3O3/c1-2(7)6(13)10-3(4(8)11)5(9)12/h2-3H,1H3,(H2,8,11)(H2,9,12)(H,10,13)
InChIKeyWLMCTRWBZREFET-UHFFFAOYSA-N
MW252.07 g/mol
LogP-1.77
Rot. Bonds4

About 2-(2-bromopropanoylamino)propanediamide

2-(2-bromopropanoylamino)propanediamide (PubChem CID 139929169) has the molecular formula C6H10BrN3O3 and a molecular weight of 252.07 g/mol. Its IUPAC name is 2-(2-bromopropanoylamino)propanediamide.

Molecular Properties

Compound Name2-(2-bromopropanoylamino)propanediamide
PubChem CID139929169
Molecular FormulaC6H10BrN3O3
Molecular Weight252.07 g/mol
Exact Mass250.99
IUPAC Name2-(2-bromopropanoylamino)propanediamide
SMILESCC(Br)C(=O)NC(C(N)=O)C(N)=O
InChIInChI=1S/C6H10BrN3O3/c1-2(7)6(13)10-3(4(8)11)5(9)12/h2-3H,1H3,(H2,8,11)(H2,9,12)(H,10,13)
InChIKeyWLMCTRWBZREFET-UHFFFAOYSA-N
XLogP-1.77
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoylamino)propanediamide?
The IUPAC name of 2-(2-bromopropanoylamino)propanediamide (CID 139929169) is 2-(2-bromopropanoylamino)propanediamide.
What is the SMILES notation for 2-(2-bromopropanoylamino)propanediamide?
The canonical SMILES for 2-(2-bromopropanoylamino)propanediamide is CC(Br)C(=O)NC(C(N)=O)C(N)=O.
What is the InChIKey of 2-(2-bromopropanoylamino)propanediamide?
The InChIKey is WLMCTRWBZREFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3O3/c1-2(7)6(13)10-3(4(8)11)5(9)12/h2-3H,1H3,(H2,8,11)(H2,9,12)(H,10,13).
What are the key properties of 2-(2-bromopropanoylamino)propanediamide?
2-(2-bromopropanoylamino)propanediamide has a molecular weight of 252.07 g/mol, XLogP of -1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoylamino)propanediamide is sourced from PubChem (CID 139929169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).