2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid

C12H15N3O4 — CID 79845326

IUPAC2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
SMILESCc1ccnc(NC2(CC(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-3-6-13-11(10(8)15(18)19)14-12(4-2-5-12)7-9(16)17/h3,6H,2,4-5,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyJYJVNLXKZGMABN-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.11
Rot. Bonds5

About 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid

2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid (PubChem CID 79845326) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
PubChem CID79845326
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
SMILESCc1ccnc(NC2(CC(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-3-6-13-11(10(8)15(18)19)14-12(4-2-5-12)7-9(16)17/h3,6H,2,4-5,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyJYJVNLXKZGMABN-UHFFFAOYSA-N
XLogP2.11
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.11
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-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81165359
2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79846545
1-[[(4-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115629511
2-[1-[(1-methylimidazo[4,5-c]pyridin-4-yl)amino]cyclobutyl]acetic acid
CID 103385131
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methyl-3-nitropyridin-2-amine
CID 115309017
4-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 24903132
2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid
CID 79845508
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223
N-(4-methyl-3-nitro-2-pyridinyl)benzamide
CID 4120370
2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64817039
2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 64817052
[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731831

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid (CID 79845326) is 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid is Cc1ccnc(NC2(CC(=O)O)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
The InChIKey is JYJVNLXKZGMABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8-3-6-13-11(10(8)15(18)19)14-12(4-2-5-12)7-9(16)17/h3,6H,2,4-5,7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid has a molecular weight of 265.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79845326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).