[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C14H14N2O7 — CID 2489666

IUPAC[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O7/c1-22-14(19)8-15-12(17)9-23-13(18)7-6-10-4-2-3-5-11(10)16(20)21/h2-7H,8-9H2,1H3,(H,15,17)/b7-6+
InChIKeyPCRTYLOGEWPLQG-VOTSOKGWSA-N
MW322.27 g/mol
LogP0.44
Rot. Bonds7

About [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2489666) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2489666
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O7/c1-22-14(19)8-15-12(17)9-23-13(18)7-6-10-4-2-3-5-11(10)16(20)21/h2-7H,8-9H2,1H3,(H,15,17)/b7-6+
InChIKeyPCRTYLOGEWPLQG-VOTSOKGWSA-N
XLogP0.44
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2489666) is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is COC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is PCRTYLOGEWPLQG-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14N2O7/c1-22-14(19)8-15-12(17)9-23-13(18)7-6-10-4-2-3-5-11(10)16(20)21/h2-7H,8-9H2,1H3,(H,15,17)/b7-6+.
What are the key properties of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 322.27 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2489666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).