[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C15H15N3O6 — CID 2080042

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6/c1-2-8-16-15(21)17-13(19)10-24-14(20)7-6-11-4-3-5-12(9-11)18(22)23/h2-7,9H,1,8,10H2,(H2,16,17,19,21)/b7-6+
InChIKeyVFPBMMFGPWZIHF-VOTSOKGWSA-N
MW333.30 g/mol
LogP1.16
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2080042) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2080042
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6/c1-2-8-16-15(21)17-13(19)10-24-14(20)7-6-11-4-3-5-12(9-11)18(22)23/h2-7,9H,1,8,10H2,(H2,16,17,19,21)/b7-6+
InChIKeyVFPBMMFGPWZIHF-VOTSOKGWSA-N
XLogP1.16
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2080042) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is VFPBMMFGPWZIHF-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-2-8-16-15(21)17-13(19)10-24-14(20)7-6-11-4-3-5-12(9-11)18(22)23/h2-7,9H,1,8,10H2,(H2,16,17,19,21)/b7-6+.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 333.30 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2080042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).