3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid

C7H11BrN2O4 — CID 57243000

IUPAC3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid
SMILESCCC(Br)C(=NOC(=O)NC)C(=O)O
InChIInChI=1S/C7H11BrN2O4/c1-3-4(8)5(6(11)12)10-14-7(13)9-2/h4H,3H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyCSIUGBVECWRRDC-UHFFFAOYSA-N
MW267.08 g/mol
LogP0.96
Rot. Bonds4

About 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid

3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid (PubChem CID 57243000) has the molecular formula C7H11BrN2O4 and a molecular weight of 267.08 g/mol. Its IUPAC name is 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid.

Molecular Properties

Compound Name3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid
PubChem CID57243000
Molecular FormulaC7H11BrN2O4
Molecular Weight267.08 g/mol
Exact Mass265.99
IUPAC Name3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid
SMILESCCC(Br)C(=NOC(=O)NC)C(=O)O
InChIInChI=1S/C7H11BrN2O4/c1-3-4(8)5(6(11)12)10-14-7(13)9-2/h4H,3H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyCSIUGBVECWRRDC-UHFFFAOYSA-N
XLogP0.96
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-methylbutanamide;hydrochloride
CID 154809614
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
methyl N-(methylcarbamoyloxy)butanimidate
CID 173461577
[(1-ethylsulfinyl-3-methylbutan-2-ylidene)amino] N-methylcarbamate
CID 54268424
[(1-ethylsulfinyl-3-methylbutylidene)amino] N-methylcarbamate
CID 173461705
[(E)-[ethyl(methyl)-λ4-sulfanylidene]amino] N-methylcarbamate
CID 11435132
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736
(1-ethylsulfonylbutan-2-ylideneamino) N-methylcarbamate
CID 54421868
[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate
CID 129223532
ethynyl N-(methylcarbamoyloxy)butanimidothioate
CID 173461389
(2S)-2-bromobutanamide
CID 51414846
2-bromobutanoic acid;hydrochloride
CID 87779370

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid?
The IUPAC name of 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid (CID 57243000) is 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid.
What is the SMILES notation for 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid?
The canonical SMILES for 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid is CCC(Br)C(=NOC(=O)NC)C(=O)O.
What is the InChIKey of 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid?
The InChIKey is CSIUGBVECWRRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O4/c1-3-4(8)5(6(11)12)10-14-7(13)9-2/h4H,3H2,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid?
3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid has a molecular weight of 267.08 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid is sourced from PubChem (CID 57243000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).