methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate

C10H8N4O4 — CID 4737671

IUPACmethyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4/c1-18-10(15)8(6-11)13-12-7-4-2-3-5-9(7)14(16)17/h2-5,12H,1H3
InChIKeyXLCXHXNMFXNIIT-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.06
Rot. Bonds4

About methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate

methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate (PubChem CID 4737671) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
PubChem CID4737671
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Namemethyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4/c1-18-10(15)8(6-11)13-12-7-4-2-3-5-9(7)14(16)17/h2-5,12H,1H3
InChIKeyXLCXHXNMFXNIIT-UHFFFAOYSA-N
XLogP1.06
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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 (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
CID 27001647
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide
CID 6140980
methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
CID 23276013
methyl (2Z)-2-cyano-2-[(2,5-dicyanophenyl)hydrazinylidene]acetate
CID 101123312
dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 20788308
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
CID 139083211

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate (CID 4737671) is methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate is COC(=O)C(C#N)=NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is XLCXHXNMFXNIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-18-10(15)8(6-11)13-12-7-4-2-3-5-9(7)14(16)17/h2-5,12H,1H3.
What are the key properties of methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate?
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 248.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 4737671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).