1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole

C13H12N2O2 — CID 10036726

IUPAC1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
SMILESCn1cccc1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O2/c1-14-9-3-6-12(14)8-7-11-4-2-5-13(10-11)15(16)17/h2-10H,1H3/b8-7+
InChIKeyQGGPJBWJPINHJG-BQYQJAHWSA-N
MW228.25 g/mol
LogP3.10
Rot. Bonds3

About 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole

1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole (PubChem CID 10036726) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
PubChem CID10036726
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
SMILESCn1cccc1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O2/c1-14-9-3-6-12(14)8-7-11-4-2-5-13(10-11)15(16)17/h2-10H,1H3/b8-7+
InChIKeyQGGPJBWJPINHJG-BQYQJAHWSA-N
XLogP3.10
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole 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

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
3-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 6199001
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
CID 6447775
CID 175409039
CID 175409039
3-[(E)-2-(3-nitrophenyl)ethenyl]imidazo[1,5-a]pyridine
CID 6080576

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole?
The IUPAC name of 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole (CID 10036726) is 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole.
What is the SMILES notation for 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole?
The canonical SMILES for 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole is Cn1cccc1/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole?
The InChIKey is QGGPJBWJPINHJG-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-14-9-3-6-12(14)8-7-11-4-2-5-13(10-11)15(16)17/h2-10H,1H3/b8-7+.
What are the key properties of 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole?
1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole has a molecular weight of 228.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole is sourced from PubChem (CID 10036726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).