2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate

C13H14N4O4 — CID 5361268

IUPAC2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCC(C)COC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O4/c1-9(2)8-21-13(18)12(7-14)16-15-10-3-5-11(6-4-10)17(19)20/h3-6,9,15H,8H2,1-2H3/b16-12-
InChIKeyNDTNOLDQTXMCTP-VBKFSLOCSA-N
MW290.28 g/mol
LogP2.09
Rot. Bonds6

About 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate

2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate (PubChem CID 5361268) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Name2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
PubChem CID5361268
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCC(C)COC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O4/c1-9(2)8-21-13(18)12(7-14)16-15-10-3-5-11(6-4-10)17(19)20/h3-6,9,15H,8H2,1-2H3/b16-12-
InChIKeyNDTNOLDQTXMCTP-VBKFSLOCSA-N
XLogP2.09
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.09
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 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide
CID 11449178
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[[4-(diethylsulfamoyl)phenyl]hydrazinylidene]acetate
CID 21236975
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate (CID 5361268) is 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate is CC(C)COC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is NDTNOLDQTXMCTP-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9(2)8-21-13(18)12(7-14)16-15-10-3-5-11(6-4-10)17(19)20/h3-6,9,15H,8H2,1-2H3/b16-12-.
What are the key properties of 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 290.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 5361268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).