(2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid

C12H15N3O4 — CID 166948966

IUPAC(2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid
SMILESCCC/C(C(=O)O)=C(\N)c1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H15N3O4/c1-3-4-8(12(16)17)11(13)9-5-6-10(15(18)19)7(2)14-9/h5-6H,3-4,13H2,1-2H3,(H,16,17)/b11-8+
InChIKeyFZIFTYVUQKFKLN-DHZHZOJOSA-N
MW265.27 g/mol
LogP1.85
Rot. Bonds5

About (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid

(2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid (PubChem CID 166948966) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid.

Molecular Properties

Compound Name(2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid
PubChem CID166948966
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid
SMILESCCC/C(C(=O)O)=C(\N)c1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H15N3O4/c1-3-4-8(12(16)17)11(13)9-5-6-10(15(18)19)7(2)14-9/h5-6H,3-4,13H2,1-2H3,(H,16,17)/b11-8+
InChIKeyFZIFTYVUQKFKLN-DHZHZOJOSA-N
XLogP1.85
TPSA119.35 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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid?
The IUPAC name of (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid (CID 166948966) is (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid.
What is the SMILES notation for (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid?
The canonical SMILES for (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid is CCC/C(C(=O)O)=C(\N)c1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid?
The InChIKey is FZIFTYVUQKFKLN-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-4-8(12(16)17)11(13)9-5-6-10(15(18)19)7(2)14-9/h5-6H,3-4,13H2,1-2H3,(H,16,17)/b11-8+.
What are the key properties of (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid?
(2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid has a molecular weight of 265.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[amino-(6-methyl-5-nitro-2-pyridinyl)methylidene]pentanoic acid is sourced from PubChem (CID 166948966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).