2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

C16H15N3O5 — CID 74538778

IUPAC2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCNC(=O)c1ccc[nH]1
InChIInChI=1S/C16H15N3O5/c20-15(8-5-12-3-6-13(7-4-12)19(22)23)24-11-10-18-16(21)14-2-1-9-17-14/h1-9,17H,10-11H2,(H,18,21)/b8-5+
InChIKeyRMSGREPJWGWAKU-VMPITWQZSA-N
MW329.31 g/mol
LogP1.91
Rot. Bonds7

About 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 74538778) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID74538778
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCNC(=O)c1ccc[nH]1
InChIInChI=1S/C16H15N3O5/c20-15(8-5-12-3-6-13(7-4-12)19(22)23)24-11-10-18-16(21)14-2-1-9-17-14/h1-9,17H,10-11H2,(H,18,21)/b8-5+
InChIKeyRMSGREPJWGWAKU-VMPITWQZSA-N
XLogP1.91
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 67254826
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7603901
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9106962
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486425
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 74538778) is 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCNC(=O)c1ccc[nH]1.
What is the InChIKey of 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is RMSGREPJWGWAKU-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(8-5-12-3-6-13(7-4-12)19(22)23)24-11-10-18-16(21)14-2-1-9-17-14/h1-9,17H,10-11H2,(H,18,21)/b8-5+.
What are the key properties of 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 329.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 74538778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).