[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate

C14H15N3O7 — CID 2631007

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O7/c1-3-6-15-14(20)16-12(18)8-24-13(19)9-4-5-11(23-2)10(7-9)17(21)22/h3-5,7H,1,6,8H2,2H3,(H2,15,16,18,20)
InChIKeyRZWGBGXRIRLWSY-UHFFFAOYSA-N
MW337.29 g/mol
LogP0.77
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 2631007) has the molecular formula C14H15N3O7 and a molecular weight of 337.29 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID2631007
Molecular FormulaC14H15N3O7
Molecular Weight337.29 g/mol
Exact Mass337.09
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O7/c1-3-6-15-14(20)16-12(18)8-24-13(19)9-4-5-11(23-2)10(7-9)17(21)22/h3-5,7H,1,6,8H2,2H3,(H2,15,16,18,20)
InChIKeyRZWGBGXRIRLWSY-UHFFFAOYSA-N
XLogP0.77
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753846
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2628699
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 8887025
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
CID 2628667

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate (CID 2631007) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate is C=CCNC(=O)NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is RZWGBGXRIRLWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O7/c1-3-6-15-14(20)16-12(18)8-24-13(19)9-4-5-11(23-2)10(7-9)17(21)22/h3-5,7H,1,6,8H2,2H3,(H2,15,16,18,20).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 337.29 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2631007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).