ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate

C11H12ClN3O4 — CID 53395501

IUPACethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(Cl)=NNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O4/c1-3-19-11(16)10(12)14-13-8-5-4-7(2)6-9(8)15(17)18/h4-6,13H,3H2,1-2H3
InChIKeyVTYRGKOCSXKHPS-UHFFFAOYSA-N
MW285.69 g/mol
LogP2.43
Rot. Bonds5

About ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate

ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate (PubChem CID 53395501) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
PubChem CID53395501
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Nameethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(Cl)=NNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O4/c1-3-19-11(16)10(12)14-13-8-5-4-7(2)6-9(8)15(17)18/h4-6,13H,3H2,1-2H3
InChIKeyVTYRGKOCSXKHPS-UHFFFAOYSA-N
XLogP2.43
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 52.43
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 (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 59136011
ethyl 2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 72526048
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate
CID 71447156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate (CID 53395501) is ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate is CCOC(=O)C(Cl)=NNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is VTYRGKOCSXKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-3-19-11(16)10(12)14-13-8-5-4-7(2)6-9(8)15(17)18/h4-6,13H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate?
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 285.69 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 53395501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).