3-bromo-2-(carbamoylhydrazinylidene)propanoic acid

C4H6BrN3O3 — CID 175439457

IUPAC3-bromo-2-(carbamoylhydrazinylidene)propanoic acid
SMILESNC(=O)NN=C(CBr)C(=O)O
InChIInChI=1S/C4H6BrN3O3/c5-1-2(3(9)10)7-8-4(6)11/h1H2,(H,9,10)(H3,6,8,11)
InChIKeyYABBHBMYRWYPJM-UHFFFAOYSA-N
MW224.01 g/mol
LogP-0.51
Rot. Bonds3

About 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid

3-bromo-2-(carbamoylhydrazinylidene)propanoic acid (PubChem CID 175439457) has the molecular formula C4H6BrN3O3 and a molecular weight of 224.01 g/mol. Its IUPAC name is 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid.

Molecular Properties

Compound Name3-bromo-2-(carbamoylhydrazinylidene)propanoic acid
PubChem CID175439457
Molecular FormulaC4H6BrN3O3
Molecular Weight224.01 g/mol
Exact Mass222.96
IUPAC Name3-bromo-2-(carbamoylhydrazinylidene)propanoic acid
SMILESNC(=O)NN=C(CBr)C(=O)O
InChIInChI=1S/C4H6BrN3O3/c5-1-2(3(9)10)7-8-4(6)11/h1H2,(H,9,10)(H3,6,8,11)
InChIKeyYABBHBMYRWYPJM-UHFFFAOYSA-N
XLogP-0.51
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.01
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(carbamoylhydrazinylidene)-3-fluoropropanoic acid
CID 6070737
(2Z)-2-(carbamoylhydrazinylidene)propanoic acid
CID 5484325
(diaminomethylideneamino)urea;hydrochloride
CID 87522234
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
(2E)-2-(carbamoylhydrazinylidene)-3-methylbutanoic acid
CID 119098074
(1-aminoethylideneamino)urea
CID 85436939
(propan-2-ylideneamino)urea;sulfane;urea
CID 174867107
(diaminomethylideneamino)carbamic acid;hydrate
CID 139065812
[(E)-1-chlorobutan-2-ylideneamino]urea
CID 55303693
(2E)-3-bromo-2-methoxyiminopropanoic acid;3-bromo-2-oxopropanoic acid;O-methylhydroxylamine
CID 172982352
(3-hydroxyiminobutan-2-ylideneamino)urea
CID 137209965
[(Z)-hexan-2-ylideneamino]urea
CID 6152474

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid?
The IUPAC name of 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid (CID 175439457) is 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid.
What is the SMILES notation for 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid?
The canonical SMILES for 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid is NC(=O)NN=C(CBr)C(=O)O.
What is the InChIKey of 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid?
The InChIKey is YABBHBMYRWYPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3O3/c5-1-2(3(9)10)7-8-4(6)11/h1H2,(H,9,10)(H3,6,8,11).
What are the key properties of 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid?
3-bromo-2-(carbamoylhydrazinylidene)propanoic acid has a molecular weight of 224.01 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(carbamoylhydrazinylidene)propanoic acid is sourced from PubChem (CID 175439457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).