3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid

C16H15Cl2N3O4 — CID 173034759

IUPAC3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid
SMILESO=C(O)C1CCCC=N1.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C6H9NO2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;8-6(9)5-3-1-2-4-7-5/h1-5,13H;4-5H,1-3H2,(H,8,9)
InChIKeyXWHAYHMORIKFNY-UHFFFAOYSA-N
MW384.22 g/mol
LogP4.59
Rot. Bonds3

About 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid

3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid (PubChem CID 173034759) has the molecular formula C16H15Cl2N3O4 and a molecular weight of 384.22 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid
PubChem CID173034759
Molecular FormulaC16H15Cl2N3O4
Molecular Weight384.22 g/mol
Exact Mass383.04
IUPAC Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid
SMILESO=C(O)C1CCCC=N1.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C6H9NO2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;8-6(9)5-3-1-2-4-7-5/h1-5,13H;4-5H,1-3H2,(H,8,9)
InChIKeyXWHAYHMORIKFNY-UHFFFAOYSA-N
XLogP4.59
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid 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

3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;formamide
CID 173034791
5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
CID 22149640
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid
CID 173187537
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial
CID 18538324
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid
CID 22149642
3-(3-chloro-2-nitrophenyl)-1H-pyrrole
CID 11436010
4-(3-chloro-2-nitrophenyl)phenol
CID 71044316
1-(3-chloro-2-nitrophenyl)-2,3-difluorobenzene
CID 67429755
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 154182587
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid (CID 173034759) is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid is O=C(O)C1CCCC=N1.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl.
What is the InChIKey of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid?
The InChIKey is XWHAYHMORIKFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2.C6H9NO2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;8-6(9)5-3-1-2-4-7-5/h1-5,13H;4-5H,1-3H2,(H,8,9).
What are the key properties of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid?
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid has a molecular weight of 384.22 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid is sourced from PubChem (CID 173034759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).