ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate

C14H17ClN4O6 — CID 71389689

IUPACethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
SMILESCCOC(=O)C(CCCCCl)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O6/c1-2-25-14(20)12(5-3-4-8-15)17-16-11-7-6-10(18(21)22)9-13(11)19(23)24/h6-7,9,16H,2-5,8H2,1H3
InChIKeyYBXMAFVGXTXMJS-UHFFFAOYSA-N
MW372.77 g/mol
LogP3.24
Rot. Bonds10

About ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate

ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate (PubChem CID 71389689) has the molecular formula C14H17ClN4O6 and a molecular weight of 372.77 g/mol. Its IUPAC name is ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate.

Molecular Properties

Compound Nameethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
PubChem CID71389689
Molecular FormulaC14H17ClN4O6
Molecular Weight372.77 g/mol
Exact Mass372.08
IUPAC Nameethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
SMILESCCOC(=O)C(CCCCCl)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O6/c1-2-25-14(20)12(5-3-4-8-15)17-16-11-7-6-10(18(21)22)9-13(11)19(23)24/h6-7,9,16H,2-5,8H2,1H3
InChIKeyYBXMAFVGXTXMJS-UHFFFAOYSA-N
XLogP3.24
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate?
The IUPAC name of ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate (CID 71389689) is ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate.
What is the SMILES notation for ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate?
The canonical SMILES for ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate is CCOC(=O)C(CCCCCl)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate?
The InChIKey is YBXMAFVGXTXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O6/c1-2-25-14(20)12(5-3-4-8-15)17-16-11-7-6-10(18(21)22)9-13(11)19(23)24/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate?
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate has a molecular weight of 372.77 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate is sourced from PubChem (CID 71389689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).