prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate

C14H12N2O4 — CID 91681859

IUPACprop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESC=CCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c1-2-10-20-14(17)13-4-3-9-15(13)11-5-7-12(8-6-11)16(18)19/h2-9H,1,10H2
InChIKeyXZBOQRRNBUJMRW-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.73
Rot. Bonds5

About prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate

prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate (PubChem CID 91681859) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
PubChem CID91681859
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Nameprop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESC=CCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c1-2-10-20-14(17)13-4-3-9-15(13)11-5-7-12(8-6-11)16(18)19/h2-9H,1,10H2
InChIKeyXZBOQRRNBUJMRW-UHFFFAOYSA-N
XLogP2.73
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The IUPAC name of prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate (CID 91681859) is prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The canonical SMILES for prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate is C=CCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The InChIKey is XZBOQRRNBUJMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-2-10-20-14(17)13-4-3-9-15(13)11-5-7-12(8-6-11)16(18)19/h2-9H,1,10H2.
What are the key properties of prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(4-nitrophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 91681859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).