3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid

C10H7NO6 — CID 173454604

IUPAC3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2c(cc1[N+](=O)[O-])OOC2
InChIInChI=1S/C10H7NO6/c12-10(13)2-1-6-3-7-5-16-17-9(7)4-8(6)11(14)15/h1-4H,5H2,(H,12,13)
InChIKeyGIAQWBCRMFTJIV-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.52
Rot. Bonds3

About 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid

3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid (PubChem CID 173454604) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid
PubChem CID173454604
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2c(cc1[N+](=O)[O-])OOC2
InChIInChI=1S/C10H7NO6/c12-10(13)2-1-6-3-7-5-16-17-9(7)4-8(6)11(14)15/h1-4H,5H2,(H,12,13)
InChIKeyGIAQWBCRMFTJIV-UHFFFAOYSA-N
XLogP1.52
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
CID 59584488
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid
CID 2749819
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
CID 71628737
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868

Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid (CID 173454604) is 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid is O=C(O)C=Cc1cc2c(cc1[N+](=O)[O-])OOC2.
What is the InChIKey of 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid?
The InChIKey is GIAQWBCRMFTJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-7-5-16-17-9(7)4-8(6)11(14)15/h1-4H,5H2,(H,12,13).
What are the key properties of 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid?
3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid has a molecular weight of 237.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 173454604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).