disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate

C12H9NNa2O7 — CID 154574459

IUPACdisodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate
SMILESCCOC(=O)C(=O)/C=C(/[O-])c1cccc([N+](=O)[O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C12H11NO7.2Na/c1-2-20-12(17)10(15)6-9(14)7-4-3-5-8(11(7)16)13(18)19;;/h3-6,14,16H,2H2,1H3;;/q;2*+1/p-2/b9-6+;;
InChIKeyHNLGFYPYNLPZAY-SWSRPJROSA-L
MW325.18 g/mol
LogP-6.49
Rot. Bonds5

About disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate

disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate (PubChem CID 154574459) has the molecular formula C12H9NNa2O7 and a molecular weight of 325.18 g/mol. Its IUPAC name is disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate.

Molecular Properties

Compound Namedisodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate
PubChem CID154574459
Molecular FormulaC12H9NNa2O7
Molecular Weight325.18 g/mol
Exact Mass325.02
IUPAC Namedisodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate
SMILESCCOC(=O)C(=O)/C=C(/[O-])c1cccc([N+](=O)[O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C12H11NO7.2Na/c1-2-20-12(17)10(15)6-9(14)7-4-3-5-8(11(7)16)13(18)19;;/h3-6,14,16H,2H2,1H3;;/q;2*+1/p-2/b9-6+;;
InChIKeyHNLGFYPYNLPZAY-SWSRPJROSA-L
XLogP-6.49
TPSA132.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 5-6.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate
CID 21015339
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate?
The IUPAC name of disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate (CID 154574459) is disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate.
What is the SMILES notation for disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate?
The canonical SMILES for disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate is CCOC(=O)C(=O)/C=C(/[O-])c1cccc([N+](=O)[O-])c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate?
The InChIKey is HNLGFYPYNLPZAY-SWSRPJROSA-L. The full InChI is InChI=1S/C12H11NO7.2Na/c1-2-20-12(17)10(15)6-9(14)7-4-3-5-8(11(7)16)13(18)19;;/h3-6,14,16H,2H2,1H3;;/q;2*+1/p-2/b9-6+;;.
What are the key properties of disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate?
disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate has a molecular weight of 325.18 g/mol, XLogP of -6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(E)-4-ethoxy-1-oxido-3,4-dioxobut-1-enyl]-6-nitrophenolate is sourced from PubChem (CID 154574459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).