3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial

C16H14Cl2N2O5 — CID 18538324

IUPAC3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial
SMILESO=CCCC(=O)CC=O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C6H8O3/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;7-4-1-2-6(9)3-5-8/h1-5,13H;4-5H,1-3H2
InChIKeyGPQJQIXYARSTLN-UHFFFAOYSA-N
MW385.20 g/mol
LogP4.02
Rot. Bonds7

About 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial

3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial (PubChem CID 18538324) has the molecular formula C16H14Cl2N2O5 and a molecular weight of 385.20 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial
PubChem CID18538324
Molecular FormulaC16H14Cl2N2O5
Molecular Weight385.20 g/mol
Exact Mass384.03
IUPAC Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial
SMILESO=CCCC(=O)CC=O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C6H8O3/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;7-4-1-2-6(9)3-5-8/h1-5,13H;4-5H,1-3H2
InChIKeyGPQJQIXYARSTLN-UHFFFAOYSA-N
XLogP4.02
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-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-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid
CID 22149642
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;2,3,4,5-tetrahydropyridine-2-carboxylic acid
CID 173034759
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
4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 154182587
3-(3-chloro-2-nitrophenyl)phenol
CID 20816503
3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
CID 134624762
4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid
CID 157316589

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial?
The IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial (CID 18538324) is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial.
What is the SMILES notation for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial?
The canonical SMILES for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial is O=CCCC(=O)CC=O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl.
What is the InChIKey of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial?
The InChIKey is GPQJQIXYARSTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2.C6H8O3/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;7-4-1-2-6(9)3-5-8/h1-5,13H;4-5H,1-3H2.
What are the key properties of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial?
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial has a molecular weight of 385.20 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-oxohexanedial is sourced from PubChem (CID 18538324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).