diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate

C16H20N2O6 — CID 140529985

IUPACdiethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H20N2O6/c1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12/h5-10,14,17H,3-4,11H2,1-2H3
InChIKeyRVJYFCDBHHFTJZ-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.60
Rot. Bonds9

About diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate

diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate (PubChem CID 140529985) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate
PubChem CID140529985
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namediethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H20N2O6/c1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12/h5-10,14,17H,3-4,11H2,1-2H3
InChIKeyRVJYFCDBHHFTJZ-UHFFFAOYSA-N
XLogP1.60
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

Diethyl [(benzylamino)methylidene]propanedioate
CID 319844
Diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate
CID 67075863
Dimethyl 2-[[[1-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methylidene]propanedioate
CID 170067779
ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10591794
ethyl (E)-3-[1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287848
ethyl (Z)-2-[(2R)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 134984897
Dimethyl {3-[(1-phenylethyl)amino]-2-propen-1-ylidene}malonate
CID 5732391
Diethyl 2-[[(2-methylphenyl)methylamino]methylidene]propanedioate
CID 20207476
ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 59822677
diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate
CID 59822679
Diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid
CID 68898292
2-[[(2-Nitro-1-phenylethyl)amino]methylidene]propanedioic acid
CID 68898293

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate (CID 140529985) is diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate?
The InChIKey is RVJYFCDBHHFTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12/h5-10,14,17H,3-4,11H2,1-2H3.
What are the key properties of diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate?
diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate has a molecular weight of 336.34 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioate is sourced from PubChem (CID 140529985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).