methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate

C11H5BrFN5O4 — CID 169341313

IUPACmethyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1c(F)c(Br)cc([N+](=O)[O-])c1NN=C(C#N)C#N
InChIInChI=1S/C11H5BrFN5O4/c1-22-11(19)8-9(13)6(12)2-7(18(20)21)10(8)17-16-5(3-14)4-15/h2,17H,1H3
InChIKeyAELNDVNDGFDZQZ-UHFFFAOYSA-N
MW370.09 g/mol
LogP2.10
Rot. Bonds4

About methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate

methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate (PubChem CID 169341313) has the molecular formula C11H5BrFN5O4 and a molecular weight of 370.09 g/mol. Its IUPAC name is methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
PubChem CID169341313
Molecular FormulaC11H5BrFN5O4
Molecular Weight370.09 g/mol
Exact Mass368.95
IUPAC Namemethyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1c(F)c(Br)cc([N+](=O)[O-])c1NN=C(C#N)C#N
InChIInChI=1S/C11H5BrFN5O4/c1-22-11(19)8-9(13)6(12)2-7(18(20)21)10(8)17-16-5(3-14)4-15/h2,17H,1H3
InChIKeyAELNDVNDGFDZQZ-UHFFFAOYSA-N
XLogP2.10
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.09
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate
CID 168523695
2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341384
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
CID 169338480
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
2-[(2,5-dibromo-4-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340812
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 169339348
2-[(5-fluoro-4-methoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341455
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
CID 168522473

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate?
The IUPAC name of methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate (CID 169341313) is methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate.
What is the SMILES notation for methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate?
The canonical SMILES for methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate is COC(=O)c1c(F)c(Br)cc([N+](=O)[O-])c1NN=C(C#N)C#N.
What is the InChIKey of methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate?
The InChIKey is AELNDVNDGFDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrFN5O4/c1-22-11(19)8-9(13)6(12)2-7(18(20)21)10(8)17-16-5(3-14)4-15/h2,17H,1H3.
What are the key properties of methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate?
methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate has a molecular weight of 370.09 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate is sourced from PubChem (CID 169341313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).