2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid

C10H9NO7 — CID 46174282

IUPAC2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
SMILESO=C(O)C(O)Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9NO7/c12-7(10(13)14)1-5-2-8-9(18-4-17-8)3-6(5)11(15)16/h2-3,7,12H,1,4H2,(H,13,14)
InChIKeyNBIYUKDOCYVGLU-UHFFFAOYSA-N
MW255.18 g/mol
LogP0.31
Rot. Bonds4

About 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid

2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 46174282) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID46174282
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Name2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
SMILESO=C(O)C(O)Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9NO7/c12-7(10(13)14)1-5-2-8-9(18-4-17-8)3-6(5)11(15)16/h2-3,7,12H,1,4H2,(H,13,14)
InChIKeyNBIYUKDOCYVGLU-UHFFFAOYSA-N
XLogP0.31
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
CID 17367398
5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
CID 68613175
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
CID 25170272
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine
CID 63196388

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid (CID 46174282) is 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid is O=C(O)C(O)Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is NBIYUKDOCYVGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7/c12-7(10(13)14)1-5-2-8-9(18-4-17-8)3-6(5)11(15)16/h2-3,7,12H,1,4H2,(H,13,14).
What are the key properties of 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid?
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 255.18 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 46174282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).