methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C11H9NO6 — CID 86018632

IUPACmethyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H9NO6/c1-16-11(13)3-2-7-4-9-10(18-6-17-9)5-8(7)12(14)15/h2-5H,6H2,1H3
InChIKeyTXYOYNRLFGCFCS-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 86018632) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID86018632
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Namemethyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H9NO6/c1-16-11(13)3-2-7-4-9-10(18-6-17-9)5-8(7)12(14)15/h2-5H,6H2,1H3
InChIKeyTXYOYNRLFGCFCS-UHFFFAOYSA-N
XLogP1.51
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716605
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 86018632) is methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is COC(=O)C=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is TXYOYNRLFGCFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-16-11(13)3-2-7-4-9-10(18-6-17-9)5-8(7)12(14)15/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 251.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 86018632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).