2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid

C11H11N3O4 — CID 83269466

IUPAC2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
SMILESC#CCC(Nc1cc([N+](=O)[O-])c(C)cn1)C(=O)O
InChIInChI=1S/C11H11N3O4/c1-3-4-8(11(15)16)13-10-5-9(14(17)18)7(2)6-12-10/h1,5-6,8H,4H2,2H3,(H,12,13)(H,15,16)
InChIKeySWSQKGRVSAPGBJ-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.19
Rot. Bonds5

About 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid

2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid (PubChem CID 83269466) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
PubChem CID83269466
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
SMILESC#CCC(Nc1cc([N+](=O)[O-])c(C)cn1)C(=O)O
InChIInChI=1S/C11H11N3O4/c1-3-4-8(11(15)16)13-10-5-9(14(17)18)7(2)6-12-10/h1,5-6,8H,4H2,2H3,(H,12,13)(H,15,16)
InChIKeySWSQKGRVSAPGBJ-UHFFFAOYSA-N
XLogP1.19
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine
CID 106231283
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
CID 112648679
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
CID 104713069
2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 83268749
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitropyridin-2-amine
CID 106388838

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid (CID 83269466) is 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid is C#CCC(Nc1cc([N+](=O)[O-])c(C)cn1)C(=O)O.
What is the InChIKey of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid?
The InChIKey is SWSQKGRVSAPGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-3-4-8(11(15)16)13-10-5-9(14(17)18)7(2)6-12-10/h1,5-6,8H,4H2,2H3,(H,12,13)(H,15,16).
What are the key properties of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid?
2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid has a molecular weight of 249.23 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid is sourced from PubChem (CID 83269466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).