3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid

C12H12ClN3O5 — CID 107190829

IUPAC3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
SMILESCN1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC1=O
InChIInChI=1S/C12H12ClN3O5/c1-14-2-3-15(6-10(14)17)11-8(12(18)19)4-7(16(20)21)5-9(11)13/h4-5H,2-3,6H2,1H3,(H,18,19)
InChIKeyWIZGNPMXFYOFBI-UHFFFAOYSA-N
MW313.70 g/mol
LogP1.22
Rot. Bonds3

About 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid

3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid (PubChem CID 107190829) has the molecular formula C12H12ClN3O5 and a molecular weight of 313.70 g/mol. Its IUPAC name is 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
PubChem CID107190829
Molecular FormulaC12H12ClN3O5
Molecular Weight313.70 g/mol
Exact Mass313.05
IUPAC Name3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
SMILESCN1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC1=O
InChIInChI=1S/C12H12ClN3O5/c1-14-2-3-15(6-10(14)17)11-8(12(18)19)4-7(16(20)21)5-9(11)13/h4-5H,2-3,6H2,1H3,(H,18,19)
InChIKeyWIZGNPMXFYOFBI-UHFFFAOYSA-N
XLogP1.22
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190895
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
CID 64693010
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
8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 66487932
5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
CID 102889234
1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid
CID 106891819
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
4-(2-hydrazinyl-5-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64694171

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid (CID 107190829) is 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid is CN1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC1=O.
What is the InChIKey of 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid?
The InChIKey is WIZGNPMXFYOFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O5/c1-14-2-3-15(6-10(14)17)11-8(12(18)19)4-7(16(20)21)5-9(11)13/h4-5H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid?
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid has a molecular weight of 313.70 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 107190829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).