methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate

C11H7N5O4 — CID 169339245

IUPACmethyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NN=C(C#N)C#N
InChIInChI=1S/C11H7N5O4/c1-20-11(17)9-3-2-8(16(18)19)4-10(9)15-14-7(5-12)6-13/h2-4,15H,1H3
InChIKeyCSJCOJKEWLKULR-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.20
Rot. Bonds4

About methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate

methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate (PubChem CID 169339245) has the molecular formula C11H7N5O4 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
PubChem CID169339245
Molecular FormulaC11H7N5O4
Molecular Weight273.21 g/mol
Exact Mass273.05
IUPAC Namemethyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NN=C(C#N)C#N
InChIInChI=1S/C11H7N5O4/c1-20-11(17)9-3-2-8(16(18)19)4-10(9)15-14-7(5-12)6-13/h2-4,15H,1H3
InChIKeyCSJCOJKEWLKULR-UHFFFAOYSA-N
XLogP1.20
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.20
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 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 169339348
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
CID 23276013
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
(1E)-2-amino-N-(2-fluoro-5-nitroanilino)-2-oxoethanimidoyl cyanide
CID 6110450
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate?
The IUPAC name of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate (CID 169339245) is methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate?
The canonical SMILES for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1NN=C(C#N)C#N.
What is the InChIKey of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate?
The InChIKey is CSJCOJKEWLKULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4/c1-20-11(17)9-3-2-8(16(18)19)4-10(9)15-14-7(5-12)6-13/h2-4,15H,1H3.
What are the key properties of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate?
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate has a molecular weight of 273.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate is sourced from PubChem (CID 169339245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).