3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid

C13H15N3O5 — CID 28740247

IUPAC3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid
SMILESCCc1ccc(/C(C)=N\NC(=O)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-3-9-4-5-10(6-11(9)16(20)21)8(2)14-15-12(17)7-13(18)19/h4-6H,3,7H2,1-2H3,(H,15,17)(H,18,19)/b14-8-
InChIKeyOLMORZYUDBSYSQ-ZSOIEALJSA-N
MW293.28 g/mol
LogP1.47
Rot. Bonds6

About 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid

3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid (PubChem CID 28740247) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid
PubChem CID28740247
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid
SMILESCCc1ccc(/C(C)=N\NC(=O)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-3-9-4-5-10(6-11(9)16(20)21)8(2)14-15-12(17)7-13(18)19/h4-6H,3,7H2,1-2H3,(H,15,17)(H,18,19)/b14-8-
InChIKeyOLMORZYUDBSYSQ-ZSOIEALJSA-N
XLogP1.47
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(2,4-dinitrophenyl)acetamide
CID 6053942
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428724
2-(4-bromophenyl)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]acetamide
CID 27524668
4-ethyl-3-nitrobenzamide
CID 57169483
N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 6272511
N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126338124
N-[(Z)-1-(4-ethoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156130
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119203738
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
The IUPAC name of 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid (CID 28740247) is 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid is CCc1ccc(/C(C)=N\NC(=O)CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
The InChIKey is OLMORZYUDBSYSQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-3-9-4-5-10(6-11(9)16(20)21)8(2)14-15-12(17)7-13(18)19/h4-6H,3,7H2,1-2H3,(H,15,17)(H,18,19)/b14-8-.
What are the key properties of 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid?
3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[1-(4-ethyl-3-nitrophenyl)ethylidene]hydrazinyl]-3-oxopropanoic acid is sourced from PubChem (CID 28740247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).