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

C10H7NO6 — CID 5354847

IUPAC(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)/b2-1-
InChIKeyGJAIAEVUUHUHTE-UPHRSURJSA-N
MW237.17 g/mol
LogP1.42
Rot. Bonds3

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

(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid (PubChem CID 5354847) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
PubChem CID5354847
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)/b2-1-
InChIKeyGJAIAEVUUHUHTE-UPHRSURJSA-N
XLogP1.42
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 ≤ 51.42
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'}

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Related Compounds

6-Nitro-1,3-benzodioxole-5-carboxaldehyde
CID 12840
1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, methyl ester
CID 69758
4,5-Dimethoxy-2-nitrotoluene
CID 139040
1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
CID 92022
6-Nitro-1,3-benzodioxole-5-methanol
CID 519111
4,5-Dimethoxy-2-nitrocinnamic acid
CID 735832
(2E)-3-(6-Nitro-1,3-benzodioxol-5-yl)-2-propenoic acid
CID 5702850
2-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
CID 707914
3-{2-nitro-4,5-dimethoxybenzylidene}-5-methyldihydro-2(3H)-furanone
CID 6019269
5-Methyl-6-nitro-1,3-benzodioxole
CID 4550461
1-(6-Nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate
CID 4590861
5-(1-Bromoethyl)-6-nitro-1,3-dioxaindane
CID 91811703

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid (CID 5354847) is (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid is O=C(O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid?
The InChIKey is GJAIAEVUUHUHTE-UPHRSURJSA-N. The full InChI is InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)/b2-1-.
What are the key properties of (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid?
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid has a molecular weight of 237.17 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 5354847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).