N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate

C15H24N2O6 — CID 88663538

IUPACN,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
SMILESCCN(CC)CC.O.O=CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO5.C6H15N.H2O/c11-5-9(12)15-6-7-1-3-8(4-2-7)10(13)14;1-4-7(5-2)6-3;/h1-5H,6H2;4-6H2,1-3H3;1H2
InChIKeyLWYLFVBEOULTNW-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.36
Rot. Bonds7

About N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate

N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate (PubChem CID 88663538) has the molecular formula C15H24N2O6 and a molecular weight of 328.37 g/mol. Its IUPAC name is N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate.

Molecular Properties

Compound NameN,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
PubChem CID88663538
Molecular FormulaC15H24N2O6
Molecular Weight328.37 g/mol
Exact Mass328.16
IUPAC NameN,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
SMILESCCN(CC)CC.O.O=CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO5.C6H15N.H2O/c11-5-9(12)15-6-7-1-3-8(4-2-7)10(13)14;1-4-7(5-2)6-3;/h1-5H,6H2;4-6H2,1-3H3;1H2
InChIKeyLWYLFVBEOULTNW-UHFFFAOYSA-N
XLogP1.36
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate
CID 101254258
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate?
The IUPAC name of N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate (CID 88663538) is N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate.
What is the SMILES notation for N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate?
The canonical SMILES for N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate is CCN(CC)CC.O.O=CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate?
The InChIKey is LWYLFVBEOULTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5.C6H15N.H2O/c11-5-9(12)15-6-7-1-3-8(4-2-7)10(13)14;1-4-7(5-2)6-3;/h1-5H,6H2;4-6H2,1-3H3;1H2.
What are the key properties of N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate?
N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate has a molecular weight of 328.37 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate is sourced from PubChem (CID 88663538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).