[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide

C12H11N2O4- — CID 137294116

IUPAC[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
SMILESCCOC(=O)C(=C=[N-])Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-6H,2,7H2,1H3/q-1
InChIKeyPAXXTLHAZRWJHI-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.87
Rot. Bonds5

About [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide

[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide (PubChem CID 137294116) has the molecular formula C12H11N2O4- and a molecular weight of 247.23 g/mol. Its IUPAC name is [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide.

Molecular Properties

Compound Name[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
PubChem CID137294116
Molecular FormulaC12H11N2O4-
Molecular Weight247.23 g/mol
Exact Mass247.07
IUPAC Name[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
SMILESCCOC(=O)C(=C=[N-])Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-6H,2,7H2,1H3/q-1
InChIKeyPAXXTLHAZRWJHI-UHFFFAOYSA-N
XLogP1.87
TPSA91.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.87
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'}

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Related Compounds

ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
potassium 2-(4-nitrophenyl)acetate
CID 15261201
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
methyl 2-diazo-3-(4-nitrophenyl)propanoate
CID 74832983
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide?
The IUPAC name of [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide (CID 137294116) is [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide.
What is the SMILES notation for [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide?
The canonical SMILES for [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide is CCOC(=O)C(=C=[N-])Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide?
The InChIKey is PAXXTLHAZRWJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-6H,2,7H2,1H3/q-1.
What are the key properties of [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide?
[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide has a molecular weight of 247.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide is sourced from PubChem (CID 137294116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).