(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide

C11H11BrN2O4 — CID 900184

IUPAC(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrN2O4/c1-6(15)11(16)14-13-4-7-2-9-10(3-8(7)12)18-5-17-9/h2-4,6,15H,5H2,1H3,(H,14,16)/t6-/m0/s1
InChIKeyQYTVNAXDGAUCFL-LURJTMIESA-N
MW315.12 g/mol
LogP1.01
Rot. Bonds3

About (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide

(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide (PubChem CID 900184) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
PubChem CID900184
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrN2O4/c1-6(15)11(16)14-13-4-7-2-9-10(3-8(7)12)18-5-17-9/h2-4,6,15H,5H2,1H3,(H,14,16)/t6-/m0/s1
InChIKeyQYTVNAXDGAUCFL-LURJTMIESA-N
XLogP1.01
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
CID 28839072
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839107
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide
CID 4510790
1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
CID 6151911
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445386
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide (CID 900184) is (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide is C[C@H](O)C(=O)NN=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide?
The InChIKey is QYTVNAXDGAUCFL-LURJTMIESA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-6(15)11(16)14-13-4-7-2-9-10(3-8(7)12)18-5-17-9/h2-4,6,15H,5H2,1H3,(H,14,16)/t6-/m0/s1.
What are the key properties of (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide?
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide has a molecular weight of 315.12 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide is sourced from PubChem (CID 900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).