1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid

C13H15N3O5 — CID 107439741

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1c(CN2CC(=O)NCC2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-8-9(3-2-4-10(8)16(20)21)6-15-7-12(17)14-5-11(15)13(18)19/h2-4,11H,5-7H2,1H3,(H,14,17)(H,18,19)
InChIKeySJKYUYWWEMWIRT-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.29
Rot. Bonds4

About 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid

1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439741) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107439741
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1c(CN2CC(=O)NCC2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-8-9(3-2-4-10(8)16(20)21)6-15-7-12(17)14-5-11(15)13(18)19/h2-4,11H,5-7H2,1H3,(H,14,17)(H,18,19)
InChIKeySJKYUYWWEMWIRT-UHFFFAOYSA-N
XLogP0.29
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
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

1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834
1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440024
1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440023
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 103113094
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 115486068
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid (CID 107439741) is 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid is Cc1c(CN2CC(=O)NCC2C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is SJKYUYWWEMWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-8-9(3-2-4-10(8)16(20)21)6-15-7-12(17)14-5-11(15)13(18)19/h2-4,11H,5-7H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).