2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid

C12H7BrN4O3 — CID 169341448

IUPAC2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid
SMILESCc1ccc(NN=C(C#N)C#N)c(C(=O)C(=O)O)c1Br
InChIInChI=1S/C12H7BrN4O3/c1-6-2-3-8(17-16-7(4-14)5-15)9(10(6)13)11(18)12(19)20/h2-3,17H,1H3,(H,19,20)
InChIKeySUNOSNZDVFZMKB-UHFFFAOYSA-N
MW335.12 g/mol
LogP1.84
Rot. Bonds4

About 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid

2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid (PubChem CID 169341448) has the molecular formula C12H7BrN4O3 and a molecular weight of 335.12 g/mol. Its IUPAC name is 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid
PubChem CID169341448
Molecular FormulaC12H7BrN4O3
Molecular Weight335.12 g/mol
Exact Mass333.97
IUPAC Name2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid
SMILESCc1ccc(NN=C(C#N)C#N)c(C(=O)C(=O)O)c1Br
InChIInChI=1S/C12H7BrN4O3/c1-6-2-3-8(17-16-7(4-14)5-15)9(10(6)13)11(18)12(19)20/h2-3,17H,1H3,(H,19,20)
InChIKeySUNOSNZDVFZMKB-UHFFFAOYSA-N
XLogP1.84
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
CID 169337524
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169341935
2-[(3-bromo-2,4-dichlorophenyl)hydrazinylidene]propanedinitrile
CID 169341444
2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid
CID 169326462
2-[(2-methyl-4-phenylphenyl)hydrazinylidene]propanedinitrile
CID 169341630
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338883
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
2-[(2-acetyl-4-hydroxyphenyl)hydrazinylidene]propanedinitrile
CID 169338994
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
2-[(3-fluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337336

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid (CID 169341448) is 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid is Cc1ccc(NN=C(C#N)C#N)c(C(=O)C(=O)O)c1Br.
What is the InChIKey of 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid?
The InChIKey is SUNOSNZDVFZMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O3/c1-6-2-3-8(17-16-7(4-14)5-15)9(10(6)13)11(18)12(19)20/h2-3,17H,1H3,(H,19,20).
What are the key properties of 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid?
2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid has a molecular weight of 335.12 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid is sourced from PubChem (CID 169341448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).