ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate

C11H13N3O4 — CID 5357576

IUPACethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c1-3-18-11(15)8(2)12-13-9-5-4-6-10(7-9)14(16)17/h4-7,13H,3H2,1-2H3/b12-8+
InChIKeySXBCOJHYBVQZQX-XYOKQWHBSA-N
MW251.24 g/mol
LogP1.95
Rot. Bonds5

About ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate

ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate (PubChem CID 5357576) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
PubChem CID5357576
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c1-3-18-11(15)8(2)12-13-9-5-4-6-10(7-9)14(16)17/h4-7,13H,3H2,1-2H3/b12-8+
InChIKeySXBCOJHYBVQZQX-XYOKQWHBSA-N
XLogP1.95
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 87843785
ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
CID 59139809
ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate
CID 11013830
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
ethyl 2-[(3-nitroanilino)diazenyl]benzoate
CID 2828929
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate (CID 5357576) is ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
The InChIKey is SXBCOJHYBVQZQX-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-3-18-11(15)8(2)12-13-9-5-4-6-10(7-9)14(16)17/h4-7,13H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate has a molecular weight of 251.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 5357576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).