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

C11H13N3O4 — CID 79846545

IUPAC2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(Nc2ncccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C11H13N3O4/c15-9(16)7-11(4-2-5-11)13-10-8(14(17)18)3-1-6-12-10/h1,3,6H,2,4-5,7H2,(H,12,13)(H,15,16)
InChIKeyXBLTVFYKJPFXJI-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.80
Rot. Bonds5

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

2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid (PubChem CID 79846545) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
PubChem CID79846545
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(Nc2ncccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C11H13N3O4/c15-9(16)7-11(4-2-5-11)13-10-8(14(17)18)3-1-6-12-10/h1,3,6H,2,4-5,7H2,(H,12,13)(H,15,16)
InChIKeyXBLTVFYKJPFXJI-UHFFFAOYSA-N
XLogP1.80
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.80
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-[(3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731831
2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79845326
2-[1-[(3-cyano-2-pyridinyl)amino]cyclohexyl]acetic acid
CID 64700995
2-[1-[(3-methoxycarbonyl-2-pyridinyl)amino]cyclopentyl]acetic acid
CID 64700190
3-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
2-[(3-nitro-2-pyridinyl)amino]oxyacetic acid
CID 115572218
2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetic acid
CID 64701184
2-[1-[(1-methylimidazo[4,5-c]pyridin-4-yl)amino]cyclobutyl]acetic acid
CID 103385131
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223
2-[1-(pyrazolo[1,5-a]pyrazin-4-ylamino)cyclopentyl]acetic acid
CID 104729585
2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid
CID 119217311
2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid
CID 106536221

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid (CID 79846545) is 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid is O=C(O)CC1(Nc2ncccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
The InChIKey is XBLTVFYKJPFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-9(16)7-11(4-2-5-11)13-10-8(14(17)18)3-1-6-12-10/h1,3,6H,2,4-5,7H2,(H,12,13)(H,15,16).
What are the key properties of 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid?
2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid has a molecular weight of 251.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79846545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).