ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate

C13H16BrN3O5 — CID 27276407

IUPACethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
SMILESCCOC(=O)CC(=NNc1ccc(Br)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H16BrN3O5/c1-3-21-12(8-13(18)22-4-2)16-15-10-6-5-9(14)7-11(10)17(19)20/h5-7,15H,3-4,8H2,1-2H3
InChIKeyICWKVLAPESDTDC-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.07
Rot. Bonds7

About ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate

ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate (PubChem CID 27276407) has the molecular formula C13H16BrN3O5 and a molecular weight of 374.19 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
PubChem CID27276407
Molecular FormulaC13H16BrN3O5
Molecular Weight374.19 g/mol
Exact Mass373.03
IUPAC Nameethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
SMILESCCOC(=O)CC(=NNc1ccc(Br)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H16BrN3O5/c1-3-21-12(8-13(18)22-4-2)16-15-10-6-5-9(14)7-11(10)17(19)20/h5-7,15H,3-4,8H2,1-2H3
InChIKeyICWKVLAPESDTDC-UHFFFAOYSA-N
XLogP3.07
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline
CID 53443200
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate
CID 134106607
ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 4174969
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate?
The IUPAC name of ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate (CID 27276407) is ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate?
The canonical SMILES for ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate is CCOC(=O)CC(=NNc1ccc(Br)cc1[N+](=O)[O-])OCC.
What is the InChIKey of ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate?
The InChIKey is ICWKVLAPESDTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O5/c1-3-21-12(8-13(18)22-4-2)16-15-10-6-5-9(14)7-11(10)17(19)20/h5-7,15H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate?
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate has a molecular weight of 374.19 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate is sourced from PubChem (CID 27276407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).