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

C12H11NO6 — CID 25170272

IUPACmethyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)OC
InChIInChI=1S/C12H11NO6/c1-7(12(14)17-2)3-8-4-10-11(19-6-18-10)5-9(8)13(15)16/h4-5H,1,3,6H2,2H3
InChIKeyFKXAYFXTMLHFQC-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.60
Rot. Bonds4

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

methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (PubChem CID 25170272) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
PubChem CID25170272
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Namemethyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)OC
InChIInChI=1S/C12H11NO6/c1-7(12(14)17-2)3-8-4-10-11(19-6-18-10)5-9(8)13(15)16/h4-5H,1,3,6H2,2H3
InChIKeyFKXAYFXTMLHFQC-UHFFFAOYSA-N
XLogP1.60
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.60
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

5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
CID 68613175
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
CID 16751769
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (CID 25170272) is methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is C=C(Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)OC.
What is the InChIKey of methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The InChIKey is FKXAYFXTMLHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-7(12(14)17-2)3-8-4-10-11(19-6-18-10)5-9(8)13(15)16/h4-5H,1,3,6H2,2H3.
What are the key properties of methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate has a molecular weight of 265.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 25170272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).