ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate

C11H11ClN4O6 — CID 129382287

IUPACethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)[C@H](Cl)/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O6/c1-2-22-11(17)8(12)6-13-14-9-4-3-7(15(18)19)5-10(9)16(20)21/h3-6,8,14H,2H2,1H3/b13-6-/t8-/m1/s1
InChIKeyNPHBISZQFZNPEL-NWKJQJTJSA-N
MW330.68 g/mol
LogP2.07
Rot. Bonds7

About ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate

ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate (PubChem CID 129382287) has the molecular formula C11H11ClN4O6 and a molecular weight of 330.68 g/mol. Its IUPAC name is ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
PubChem CID129382287
Molecular FormulaC11H11ClN4O6
Molecular Weight330.68 g/mol
Exact Mass330.04
IUPAC Nameethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)[C@H](Cl)/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O6/c1-2-22-11(17)8(12)6-13-14-9-4-3-7(15(18)19)5-10(9)16(20)21/h3-6,8,14H,2H2,1H3/b13-6-/t8-/m1/s1
InChIKeyNPHBISZQFZNPEL-NWKJQJTJSA-N
XLogP2.07
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (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
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate
CID 71447156
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate (CID 129382287) is ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate is CCOC(=O)[C@H](Cl)/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
The InChIKey is NPHBISZQFZNPEL-NWKJQJTJSA-N. The full InChI is InChI=1S/C11H11ClN4O6/c1-2-22-11(17)8(12)6-13-14-9-4-3-7(15(18)19)5-10(9)16(20)21/h3-6,8,14H,2H2,1H3/b13-6-/t8-/m1/s1.
What are the key properties of ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate has a molecular weight of 330.68 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 129382287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).