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

C12H15N3O4 — CID 81160976

IUPAC2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2ccncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H15N3O4/c16-11(17)6-12(3-1-4-12)8-14-9-2-5-13-7-10(9)15(18)19/h2,5,7H,1,3-4,6,8H2,(H,13,14)(H,16,17)
InChIKeyJLMJXPMFDKVOGE-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.05
Rot. Bonds6

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

2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81160976) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81160976
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2ccncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H15N3O4/c16-11(17)6-12(3-1-4-12)8-14-9-2-5-13-7-10(9)15(18)19/h2,5,7H,1,3-4,6,8H2,(H,13,14)(H,16,17)
InChIKeyJLMJXPMFDKVOGE-UHFFFAOYSA-N
XLogP2.05
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.05
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol
CID 78929415
2-[1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81162036
2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162217
2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
CID 115555461
2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 84599524
2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
CID 91754130
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
N-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
CID 62877447
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridin-4-amine
CID 79363161

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid (CID 81160976) is 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNc2ccncc2[N+](=O)[O-])CCC1.
What is the InChIKey of 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is JLMJXPMFDKVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-11(17)6-12(3-1-4-12)8-14-9-2-5-13-7-10(9)15(18)19/h2,5,7H,1,3-4,6,8H2,(H,13,14)(H,16,17).
What are the key properties of 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 265.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81160976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).