methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate

C13H12N2O7 — CID 93045200

IUPACmethyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H12N2O7/c1-20-13(17)6-14-12(16)3-2-8-4-10-11(22-7-21-10)5-9(8)15(18)19/h2-5H,6-7H2,1H3,(H,14,16)/b3-2-
InChIKeyFPYSMOUHESYIOQ-IHWYPQMZSA-N
MW308.25 g/mol
LogP0.63
Rot. Bonds5

About methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate

methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate (PubChem CID 93045200) has the molecular formula C13H12N2O7 and a molecular weight of 308.25 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
PubChem CID93045200
Molecular FormulaC13H12N2O7
Molecular Weight308.25 g/mol
Exact Mass308.06
IUPAC Namemethyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H12N2O7/c1-20-13(17)6-14-12(16)3-2-8-4-10-11(22-7-21-10)5-9(8)15(18)19/h2-5H,6-7H2,1H3,(H,14,16)/b3-2-
InChIKeyFPYSMOUHESYIOQ-IHWYPQMZSA-N
XLogP0.63
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9034422
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9269419
2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 9326477
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate (CID 93045200) is methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate?
The InChIKey is FPYSMOUHESYIOQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H12N2O7/c1-20-13(17)6-14-12(16)3-2-8-4-10-11(22-7-21-10)5-9(8)15(18)19/h2-5H,6-7H2,1H3,(H,14,16)/b3-2-.
What are the key properties of methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate?
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate has a molecular weight of 308.25 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 93045200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).