diethyl oxalate;N-phenylaniline

C18H21NO4 — CID 174415380

IUPACdiethyl oxalate;N-phenylaniline
SMILESCCOC(=O)C(=O)OCC.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C6H10O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-9-5(7)6(8)10-4-2/h1-10,13H;3-4H2,1-2H3
InChIKeyNKIRZHHTHZDUSL-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.54
Rot. Bonds4

About diethyl oxalate;N-phenylaniline

diethyl oxalate;N-phenylaniline (PubChem CID 174415380) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl oxalate;N-phenylaniline.

Molecular Properties

Compound Namediethyl oxalate;N-phenylaniline
PubChem CID174415380
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namediethyl oxalate;N-phenylaniline
SMILESCCOC(=O)C(=O)OCC.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C6H10O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-9-5(7)6(8)10-4-2/h1-10,13H;3-4H2,1-2H3
InChIKeyNKIRZHHTHZDUSL-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2-anilinophenyl)carbamate
CID 12930175
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676

Frequently Asked Questions

What is the IUPAC name of diethyl oxalate;N-phenylaniline?
The IUPAC name of diethyl oxalate;N-phenylaniline (CID 174415380) is diethyl oxalate;N-phenylaniline.
What is the SMILES notation for diethyl oxalate;N-phenylaniline?
The canonical SMILES for diethyl oxalate;N-phenylaniline is CCOC(=O)C(=O)OCC.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of diethyl oxalate;N-phenylaniline?
The InChIKey is NKIRZHHTHZDUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C6H10O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-9-5(7)6(8)10-4-2/h1-10,13H;3-4H2,1-2H3.
What are the key properties of diethyl oxalate;N-phenylaniline?
diethyl oxalate;N-phenylaniline has a molecular weight of 315.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxalate;N-phenylaniline is sourced from PubChem (CID 174415380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).