2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid

C11H15N3O4 — CID 65226438

IUPAC2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCCC(CNc1ncc([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-3-8(11(15)16)5-12-10-7(2)4-9(6-13-10)14(17)18/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyIQUVYHUTWAJTOY-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.82
Rot. Bonds6

About 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid

2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid (PubChem CID 65226438) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
PubChem CID65226438
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCCC(CNc1ncc([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-3-8(11(15)16)5-12-10-7(2)4-9(6-13-10)14(17)18/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyIQUVYHUTWAJTOY-UHFFFAOYSA-N
XLogP1.82
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.82
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

2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 65226388
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
2-[(3-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 62477037
N-hexan-3-yl-3-methyl-5-nitropyridin-2-amine
CID 62476877
1-cyclopropyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115301466
2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
3-methoxy-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 81077962
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577326
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid (CID 65226438) is 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid is CCC(CNc1ncc([N+](=O)[O-])cc1C)C(=O)O.
What is the InChIKey of 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The InChIKey is IQUVYHUTWAJTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-3-8(11(15)16)5-12-10-7(2)4-9(6-13-10)14(17)18/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,15,16).
What are the key properties of 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).