4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine

C11H13N3O2 — CID 79176604

IUPAC4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
SMILESC#CC(C)(C)Nc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O2/c1-5-11(3,4)13-10-6-8(2)9(7-12-10)14(15)16/h1,6-7H,2-4H3,(H,12,13)
InChIKeyWQKMAUVRFDFVTM-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.12
Rot. Bonds3

About 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine

4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine (PubChem CID 79176604) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
PubChem CID79176604
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
SMILESC#CC(C)(C)Nc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O2/c1-5-11(3,4)13-10-6-8(2)9(7-12-10)14(15)16/h1,6-7H,2-4H3,(H,12,13)
InChIKeyWQKMAUVRFDFVTM-UHFFFAOYSA-N
XLogP2.12
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine?
The IUPAC name of 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine (CID 79176604) is 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine?
The canonical SMILES for 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine is C#CC(C)(C)Nc1cc(C)c([N+](=O)[O-])cn1.
What is the InChIKey of 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine?
The InChIKey is WQKMAUVRFDFVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-5-11(3,4)13-10-6-8(2)9(7-12-10)14(15)16/h1,6-7H,2-4H3,(H,12,13).
What are the key properties of 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine?
4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine has a molecular weight of 219.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 79176604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).