ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate

C13H14N2O5 — CID 54129432

IUPACethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
SMILESCCO/C(=N\C(=O)CC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-3-20-13(14-12(17)8-9(2)16)10-4-6-11(7-5-10)15(18)19/h4-7H,3,8H2,1-2H3/b14-13-
InChIKeyNTHLIQBNXBSZKS-YPKPFQOOSA-N
MW278.26 g/mol
LogP1.88
Rot. Bonds5

About ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate

ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate (PubChem CID 54129432) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
PubChem CID54129432
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
SMILESCCO/C(=N\C(=O)CC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-3-20-13(14-12(17)8-9(2)16)10-4-6-11(7-5-10)15(18)19/h4-7H,3,8H2,1-2H3/b14-13-
InChIKeyNTHLIQBNXBSZKS-YPKPFQOOSA-N
XLogP1.88
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
CID 102270130
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate?
The IUPAC name of ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate (CID 54129432) is ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate.
What is the SMILES notation for ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate?
The canonical SMILES for ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate is CCO/C(=N\C(=O)CC(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate?
The InChIKey is NTHLIQBNXBSZKS-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-13(14-12(17)8-9(2)16)10-4-6-11(7-5-10)15(18)19/h4-7H,3,8H2,1-2H3/b14-13-.
What are the key properties of ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate?
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate has a molecular weight of 278.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate is sourced from PubChem (CID 54129432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).