ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate

C13H17N3O4 — CID 18653713

IUPACethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
SMILESCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C13H17N3O4/c1-3-5-12(13(17)20-4-2)15-14-10-6-8-11(9-7-10)16(18)19/h6-9,14H,3-5H2,1-2H3/b15-12+
InChIKeyQBYMYRUBIKRMIE-NTCAYCPXSA-N
MW279.30 g/mol
LogP2.73
Rot. Bonds7

About ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate

ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate (PubChem CID 18653713) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
PubChem CID18653713
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
SMILESCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C13H17N3O4/c1-3-5-12(13(17)20-4-2)15-14-10-6-8-11(9-7-10)16(18)19/h6-9,14H,3-5H2,1-2H3/b15-12+
InChIKeyQBYMYRUBIKRMIE-NTCAYCPXSA-N
XLogP2.73
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.73
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 (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl (2E)-2-morpholin-4-yl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 11141807
ethyl 2-diphenylphosphoryl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3325891
ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 139081448
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 5361268

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate?
The IUPAC name of ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate (CID 18653713) is ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate?
The canonical SMILES for ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate is CCC/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate?
The InChIKey is QBYMYRUBIKRMIE-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-5-12(13(17)20-4-2)15-14-10-6-8-11(9-7-10)16(18)19/h6-9,14H,3-5H2,1-2H3/b15-12+.
What are the key properties of ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate?
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate has a molecular weight of 279.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate is sourced from PubChem (CID 18653713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).