ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate

C17H18N4O6 — CID 71447156

IUPACethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate
SMILESCC=CC(C=CC=CC(=O)OCC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6/c1-3-7-13(8-5-6-9-17(22)27-4-2)18-19-15-11-10-14(20(23)24)12-16(15)21(25)26/h3,5-12,19H,4H2,1-2H3
InChIKeyBMRIWKYZYLNAAX-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.52
Rot. Bonds9

About ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate

ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate (PubChem CID 71447156) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate.

Molecular Properties

Compound Nameethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate
PubChem CID71447156
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Nameethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate
SMILESCC=CC(C=CC=CC(=O)OCC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6/c1-3-7-13(8-5-6-9-17(22)27-4-2)18-19-15-11-10-14(20(23)24)12-16(15)21(25)26/h3,5-12,19H,4H2,1-2H3
InChIKeyBMRIWKYZYLNAAX-UHFFFAOYSA-N
XLogP3.52
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
CID 10925368
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
N-[[(1E,3Z,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-ylidene]amino]-2,4-dinitroaniline
CID 171979974
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate?
The IUPAC name of ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate (CID 71447156) is ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate.
What is the SMILES notation for ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate?
The canonical SMILES for ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate is CC=CC(C=CC=CC(=O)OCC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate?
The InChIKey is BMRIWKYZYLNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-3-7-13(8-5-6-9-17(22)27-4-2)18-19-15-11-10-14(20(23)24)12-16(15)21(25)26/h3,5-12,19H,4H2,1-2H3.
What are the key properties of ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate?
ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate has a molecular weight of 374.35 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate is sourced from PubChem (CID 71447156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).