(2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide

C7H7N2O4- — CID 4982256

IUPAC(2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide
SMILESCCOC(=O)C(=C=[N-])C=C[N+](=O)[O-]
InChIInChI=1S/C7H7N2O4/c1-2-13-7(10)6(5-8)3-4-9(11)12/h3-4H,2H2,1H3/q-1
InChIKeySKNJYNRQFUFRAJ-UHFFFAOYSA-N
MW183.14 g/mol
LogP0.51
Rot. Bonds4

About (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide

(2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide (PubChem CID 4982256) has the molecular formula C7H7N2O4- and a molecular weight of 183.14 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide
PubChem CID4982256
Molecular FormulaC7H7N2O4-
Molecular Weight183.14 g/mol
Exact Mass183.04
IUPAC Name(2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide
SMILESCCOC(=O)C(=C=[N-])C=C[N+](=O)[O-]
InChIInChI=1S/C7H7N2O4/c1-2-13-7(10)6(5-8)3-4-9(11)12/h3-4H,2H2,1H3/q-1
InChIKeySKNJYNRQFUFRAJ-UHFFFAOYSA-N
XLogP0.51
TPSA91.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902
ethyl (E)-2-cyano-3-nitroprop-2-enoate
CID 21234990
ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate
CID 54712105
(4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide
CID 72557821
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606
[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
CID 137294116
ethyl (Z)-2-(2-methylphenyl)-3-nitroprop-2-enoate
CID 135078832
CID 159370772
CID 159370772
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
1-ethoxy-2-nitroethenol
CID 58981274
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10866467
potassium 2-ethoxy-2-oxoacetate
CID 23678856

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide?
The IUPAC name of (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide (CID 4982256) is (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide.
What is the SMILES notation for (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide?
The canonical SMILES for (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide is CCOC(=O)C(=C=[N-])C=C[N+](=O)[O-].
What is the InChIKey of (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide?
The InChIKey is SKNJYNRQFUFRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N2O4/c1-2-13-7(10)6(5-8)3-4-9(11)12/h3-4H,2H2,1H3/q-1.
What are the key properties of (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide?
(2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide has a molecular weight of 183.14 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide is sourced from PubChem (CID 4982256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).