3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid

C11H8ClN3O6 — CID 107190895

IUPAC3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
SMILESO=C1CN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC(=O)N1
InChIInChI=1S/C11H8ClN3O6/c12-7-2-5(15(20)21)1-6(11(18)19)10(7)14-3-8(16)13-9(17)4-14/h1-2H,3-4H2,(H,18,19)(H,13,16,17)
InChIKeyYQKOBMGKMAKCML-UHFFFAOYSA-N
MW313.65 g/mol
LogP0.41
Rot. Bonds3

About 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid

3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid (PubChem CID 107190895) has the molecular formula C11H8ClN3O6 and a molecular weight of 313.65 g/mol. Its IUPAC name is 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
PubChem CID107190895
Molecular FormulaC11H8ClN3O6
Molecular Weight313.65 g/mol
Exact Mass313.01
IUPAC Name3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
SMILESO=C1CN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC(=O)N1
InChIInChI=1S/C11H8ClN3O6/c12-7-2-5(15(20)21)1-6(11(18)19)10(7)14-3-8(16)13-9(17)4-14/h1-2H,3-4H2,(H,18,19)(H,13,16,17)
InChIKeyYQKOBMGKMAKCML-UHFFFAOYSA-N
XLogP0.41
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.65
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190829
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 66060839
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 107190883
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596
1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid
CID 106891819
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
CID 161054765
CID 161054765
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
CID 107191107

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid (CID 107190895) is 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid is O=C1CN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC(=O)N1.
What is the InChIKey of 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid?
The InChIKey is YQKOBMGKMAKCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O6/c12-7-2-5(15(20)21)1-6(11(18)19)10(7)14-3-8(16)13-9(17)4-14/h1-2H,3-4H2,(H,18,19)(H,13,16,17).
What are the key properties of 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid?
3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid has a molecular weight of 313.65 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 107190895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).