5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole

C15H15Cl2N3O5 — CID 22149640

IUPAC5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
SMILESNCC(=O)CCC(=O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C5H9NO3/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;6-3-4(7)1-2-5(8)9/h1-5,13H;1-3,6H2,(H,8,9)
InChIKeyOQNUIWXYLHENBQ-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.28
Rot. Bonds6

About 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole

5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole (PubChem CID 22149640) has the molecular formula C15H15Cl2N3O5 and a molecular weight of 388.21 g/mol. Its IUPAC name is 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole.

Molecular Properties

Compound Name5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
PubChem CID22149640
Molecular FormulaC15H15Cl2N3O5
Molecular Weight388.21 g/mol
Exact Mass387.04
IUPAC Name5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
SMILESNCC(=O)CCC(=O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C5H9NO3/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;6-3-4(7)1-2-5(8)9/h1-5,13H;1-3,6H2,(H,8,9)
InChIKeyOQNUIWXYLHENBQ-UHFFFAOYSA-N
XLogP3.28
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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;3-oxohexanedial
CID 18538324
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;formamide
CID 173034791
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
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid
CID 22149642
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
1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid
CID 87862178
(3-chloro-2-nitrophenyl)methanamine;hydrochloride
CID 155970925
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 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole?
The IUPAC name of 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole (CID 22149640) is 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole.
What is the SMILES notation for 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole?
The canonical SMILES for 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole is NCC(=O)CCC(=O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl.
What is the InChIKey of 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole?
The InChIKey is OQNUIWXYLHENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2.C5H9NO3/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;6-3-4(7)1-2-5(8)9/h1-5,13H;1-3,6H2,(H,8,9).
What are the key properties of 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole?
5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole has a molecular weight of 388.21 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-oxopentanoic acid;3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole is sourced from PubChem (CID 22149640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).