5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine

C11H13N3O2 — CID 106231283

IUPAC5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine
SMILESC#CC(CC)Nc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C11H13N3O2/c1-4-9(5-2)13-11-6-10(14(15)16)8(3)7-12-11/h1,6-7,9H,5H2,2-3H3,(H,12,13)
InChIKeyIACFGPWJIKQVHZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.12
Rot. Bonds4

About 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine

5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine (PubChem CID 106231283) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine.

Molecular Properties

Compound Name5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine
PubChem CID106231283
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine
SMILESC#CC(CC)Nc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C11H13N3O2/c1-4-9(5-2)13-11-6-10(14(15)16)8(3)7-12-11/h1,6-7,9H,5H2,2-3H3,(H,12,13)
InChIKeyIACFGPWJIKQVHZ-UHFFFAOYSA-N
XLogP2.12
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine?
The IUPAC name of 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine (CID 106231283) is 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine.
What is the SMILES notation for 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine?
The canonical SMILES for 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine is C#CC(CC)Nc1cc([N+](=O)[O-])c(C)cn1.
What is the InChIKey of 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine?
The InChIKey is IACFGPWJIKQVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-4-9(5-2)13-11-6-10(14(15)16)8(3)7-12-11/h1,6-7,9H,5H2,2-3H3,(H,12,13).
What are the key properties of 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine?
5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine has a molecular weight of 219.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine is sourced from PubChem (CID 106231283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).