methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate

C11H7ClN4O2 — CID 169341688

IUPACmethyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NN=C(C#N)C#N
InChIInChI=1S/C11H7ClN4O2/c1-18-11(17)9-4-7(12)2-3-10(9)16-15-8(5-13)6-14/h2-4,16H,1H3
InChIKeyZKHVSIHAOILDLX-UHFFFAOYSA-N
MW262.66 g/mol
LogP1.94
Rot. Bonds3

About methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate

methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate (PubChem CID 169341688) has the molecular formula C11H7ClN4O2 and a molecular weight of 262.66 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
PubChem CID169341688
Molecular FormulaC11H7ClN4O2
Molecular Weight262.66 g/mol
Exact Mass262.03
IUPAC Namemethyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NN=C(C#N)C#N
InChIInChI=1S/C11H7ClN4O2/c1-18-11(17)9-4-7(12)2-3-10(9)16-15-8(5-13)6-14/h2-4,16H,1H3
InChIKeyZKHVSIHAOILDLX-UHFFFAOYSA-N
XLogP1.94
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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

5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
2-[(4-chloro-2-sulfanylphenyl)hydrazinylidene]propanedinitrile
CID 169340826
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169341935
2-[(2-iodo-4-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169337862
2-[(2-chloro-5-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169337574

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The IUPAC name of methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate (CID 169341688) is methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate is COC(=O)c1cc(Cl)ccc1NN=C(C#N)C#N.
What is the InChIKey of methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The InChIKey is ZKHVSIHAOILDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O2/c1-18-11(17)9-4-7(12)2-3-10(9)16-15-8(5-13)6-14/h2-4,16H,1H3.
What are the key properties of methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate?
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate has a molecular weight of 262.66 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 169341688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).