ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate

C13H11NO7 — CID 18697784

IUPACethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
SMILESCCOC(=O)C#CC(O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H11NO7/c1-2-19-13(16)4-3-10(15)8-5-11-12(21-7-20-11)6-9(8)14(17)18/h5-6,10,15H,2,7H2,1H3
InChIKeyXWZYSLIGNDDLQR-UHFFFAOYSA-N
MW293.23 g/mol
LogP0.92
Rot. Bonds3

About ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate

ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate (PubChem CID 18697784) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
PubChem CID18697784
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Nameethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
SMILESCCOC(=O)C#CC(O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H11NO7/c1-2-19-13(16)4-3-10(15)8-5-11-12(21-7-20-11)6-9(8)14(17)18/h5-6,10,15H,2,7H2,1H3
InChIKeyXWZYSLIGNDDLQR-UHFFFAOYSA-N
XLogP0.92
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 15672998
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
ethyl 4-(5-chloro-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358858
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
CID 16751769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate?
The IUPAC name of ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate (CID 18697784) is ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate.
What is the SMILES notation for ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate?
The canonical SMILES for ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate is CCOC(=O)C#CC(O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate?
The InChIKey is XWZYSLIGNDDLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO7/c1-2-19-13(16)4-3-10(15)8-5-11-12(21-7-20-11)6-9(8)14(17)18/h5-6,10,15H,2,7H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate?
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate has a molecular weight of 293.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate is sourced from PubChem (CID 18697784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).