methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate

C10H9BrN4O6 — CID 151575271

IUPACmethyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
SMILESCOC(=O)C(CBr)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN4O6/c1-21-10(16)8(5-11)13-12-7-3-2-6(14(17)18)4-9(7)15(19)20/h2-4,12H,5H2,1H3
InChIKeyQFHXCMHWDIBSFS-UHFFFAOYSA-N
MW361.11 g/mol
LogP1.84
Rot. Bonds6

About methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate

methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate (PubChem CID 151575271) has the molecular formula C10H9BrN4O6 and a molecular weight of 361.11 g/mol. Its IUPAC name is methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
PubChem CID151575271
Molecular FormulaC10H9BrN4O6
Molecular Weight361.11 g/mol
Exact Mass359.97
IUPAC Namemethyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
SMILESCOC(=O)C(CBr)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN4O6/c1-21-10(16)8(5-11)13-12-7-3-2-6(14(17)18)4-9(7)15(19)20/h2-4,12H,5H2,1H3
InChIKeyQFHXCMHWDIBSFS-UHFFFAOYSA-N
XLogP1.84
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 51.84
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'}

Analyze methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate 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

dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
[(Z)-C-dimethoxyphosphoryl-N-(2,4-dinitroanilino)carbonimidoyl]-methoxyphosphinic acid
CID 10094435

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
The IUPAC name of methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate (CID 151575271) is methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
The canonical SMILES for methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate is COC(=O)C(CBr)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
The InChIKey is QFHXCMHWDIBSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O6/c1-21-10(16)8(5-11)13-12-7-3-2-6(14(17)18)4-9(7)15(19)20/h2-4,12H,5H2,1H3.
What are the key properties of methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate?
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate has a molecular weight of 361.11 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 151575271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).