(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid

C10H9NO5 — CID 170871582

IUPAC(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid
SMILESO=C(O)C/C(=N/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H9NO5/c12-10(13)4-7(11-14)6-1-2-8-9(3-6)16-5-15-8/h1-3,14H,4-5H2,(H,12,13)/b11-7-
InChIKeyOXRGACCDKCHPBI-XFFZJAGNSA-N
MW223.18 g/mol
LogP1.07
Rot. Bonds3

About (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid

(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid (PubChem CID 170871582) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid
PubChem CID170871582
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid
SMILESO=C(O)C/C(=N/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H9NO5/c12-10(13)4-7(11-14)6-1-2-8-9(3-6)16-5-15-8/h1-3,14H,4-5H2,(H,12,13)/b11-7-
InChIKeyOXRGACCDKCHPBI-XFFZJAGNSA-N
XLogP1.07
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine
CID 53397824
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
CID 59303845
CID 59303845
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76929094
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid (CID 170871582) is (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid is O=C(O)C/C(=N/O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid?
The InChIKey is OXRGACCDKCHPBI-XFFZJAGNSA-N. The full InChI is InChI=1S/C10H9NO5/c12-10(13)4-7(11-14)6-1-2-8-9(3-6)16-5-15-8/h1-3,14H,4-5H2,(H,12,13)/b11-7-.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid?
(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid has a molecular weight of 223.18 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid is sourced from PubChem (CID 170871582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).