3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

C13H10N2O3 — CID 67254826

IUPAC3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc[nH]1
InChIInChI=1S/C13H10N2O3/c16-13(12-2-1-9-14-12)8-5-10-3-6-11(7-4-10)15(17)18/h1-9,14H
InChIKeyRDZZZADNNPRXEZ-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 67254826) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID67254826
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc[nH]1
InChIInChI=1S/C13H10N2O3/c16-13(12-2-1-9-14-12)8-5-10-3-6-11(7-4-10)15(17)18/h1-9,14H
InChIKeyRDZZZADNNPRXEZ-UHFFFAOYSA-N
XLogP2.82
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-pyrrole-2-carbonylamino)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 74538778
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(E)-3-(3-fluorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 7185492
(Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 92929303
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 67254826) is 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc[nH]1.
What is the InChIKey of 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is RDZZZADNNPRXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-13(12-2-1-9-14-12)8-5-10-3-6-11(7-4-10)15(17)18/h1-9,14H.
What are the key properties of 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 242.23 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 67254826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).