2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid

C15H7ClN2O6 — CID 23800567

IUPAC2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C15H7ClN2O6/c16-8-2-4-11(12(6-8)18(23)24)17-13(19)9-3-1-7(15(21)22)5-10(9)14(17)20/h1-6H,(H,21,22)
InChIKeyMRTLADCQHSQEKU-UHFFFAOYSA-N
MW346.68 g/mol
LogP2.75
Rot. Bonds3

About 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 23800567) has the molecular formula C15H7ClN2O6 and a molecular weight of 346.68 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID23800567
Molecular FormulaC15H7ClN2O6
Molecular Weight346.68 g/mol
Exact Mass346.00
IUPAC Name2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C15H7ClN2O6/c16-8-2-4-11(12(6-8)18(23)24)17-13(19)9-3-1-7(15(21)22)5-10(9)14(17)20/h1-6H,(H,21,22)
InChIKeyMRTLADCQHSQEKU-UHFFFAOYSA-N
XLogP2.75
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 777395
(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2935557
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
2-(2,4-dichlorophenyl)-5-[2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 129198914
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 761478
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
CID 118026042
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124133

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 23800567) is 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1[N+](=O)[O-])C2=O.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is MRTLADCQHSQEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClN2O6/c16-8-2-4-11(12(6-8)18(23)24)17-13(19)9-3-1-7(15(21)22)5-10(9)14(17)20/h1-6H,(H,21,22).
What are the key properties of 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 346.68 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 23800567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).