N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine

C12H15N3O2 — CID 113243931

IUPACN-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine
SMILESC#CCC(CC)Nc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-4-6-10(5-2)14-12-11(15(16)17)9(3)7-8-13-12/h1,7-8,10H,5-6H2,2-3H3,(H,13,14)
InChIKeyGENDGQPYFJEMPY-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.51
Rot. Bonds5

About N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine

N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine (PubChem CID 113243931) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine
PubChem CID113243931
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine
SMILESC#CCC(CC)Nc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-4-6-10(5-2)14-12-11(15(16)17)9(3)7-8-13-12/h1,7-8,10H,5-6H2,2-3H3,(H,13,14)
InChIKeyGENDGQPYFJEMPY-UHFFFAOYSA-N
XLogP2.51
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.51
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 N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine (CID 113243931) is N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine is C#CCC(CC)Nc1nccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine?
The InChIKey is GENDGQPYFJEMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-4-6-10(5-2)14-12-11(15(16)17)9(3)7-8-13-12/h1,7-8,10H,5-6H2,2-3H3,(H,13,14).
What are the key properties of N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine?
N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine has a molecular weight of 233.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 113243931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).