dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate

C13H14BrN3O6 — CID 20788308

IUPACdimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
SMILESCOC(=O)CC(Br)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H14BrN3O6/c1-22-11(18)7-8(14)12(13(19)23-2)16-15-9-5-3-4-6-10(9)17(20)21/h3-6,8,15H,7H2,1-2H3/b16-12-
InChIKeyUEVCJDIWWHJFEH-VBKFSLOCSA-N
MW388.17 g/mol
LogP1.86
Rot. Bonds7

About dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate

dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate (PubChem CID 20788308) has the molecular formula C13H14BrN3O6 and a molecular weight of 388.17 g/mol. Its IUPAC name is dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate.

Molecular Properties

Compound Namedimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
PubChem CID20788308
Molecular FormulaC13H14BrN3O6
Molecular Weight388.17 g/mol
Exact Mass387.01
IUPAC Namedimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
SMILESCOC(=O)CC(Br)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H14BrN3O6/c1-22-11(18)7-8(14)12(13(19)23-2)16-15-9-5-3-4-6-10(9)17(20)21/h3-6,8,15H,7H2,1-2H3/b16-12-
InChIKeyUEVCJDIWWHJFEH-VBKFSLOCSA-N
XLogP1.86
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 51.86
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

methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
CID 27001647
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
CID 9059152
methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
CID 7310670
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate?
The IUPAC name of dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate (CID 20788308) is dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate.
What is the SMILES notation for dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate?
The canonical SMILES for dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate is COC(=O)CC(Br)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate?
The InChIKey is UEVCJDIWWHJFEH-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H14BrN3O6/c1-22-11(18)7-8(14)12(13(19)23-2)16-15-9-5-3-4-6-10(9)17(20)21/h3-6,8,15H,7H2,1-2H3/b16-12-.
What are the key properties of dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate?
dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate has a molecular weight of 388.17 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate is sourced from PubChem (CID 20788308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).