N-but-3-yn-2-yl-4-nitropyridin-2-amine

C9H9N3O2 — CID 114418011

IUPACN-but-3-yn-2-yl-4-nitropyridin-2-amine
SMILESC#CC(C)Nc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C9H9N3O2/c1-3-7(2)11-9-6-8(12(13)14)4-5-10-9/h1,4-7H,2H3,(H,10,11)
InChIKeyDKLRNJVCIRARCE-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.42
Rot. Bonds3

About N-but-3-yn-2-yl-4-nitropyridin-2-amine

N-but-3-yn-2-yl-4-nitropyridin-2-amine (PubChem CID 114418011) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-nitropyridin-2-amine
PubChem CID114418011
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC NameN-but-3-yn-2-yl-4-nitropyridin-2-amine
SMILESC#CC(C)Nc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C9H9N3O2/c1-3-7(2)11-9-6-8(12(13)14)4-5-10-9/h1,4-7H,2H3,(H,10,11)
InChIKeyDKLRNJVCIRARCE-UHFFFAOYSA-N
XLogP1.42
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.42
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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Related Compounds

N-but-3-yn-2-yl-2-fluoro-4-nitroaniline
CID 114383018
1,1-dimethyl-2-(4-nitro-2-pyridinyl)hydrazine
CID 83025826
N-ethyl-N-methyl-2-[(4-nitro-2-pyridinyl)amino]propanamide
CID 103111708
4-nitro-N-octan-4-ylpyridin-2-amine
CID 106026446
2-methyl-6-[(4-nitro-2-pyridinyl)amino]heptanoic acid
CID 65289526
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
2,3-dimethyl-2-N-(4-nitro-2-pyridinyl)butane-1,2-diamine
CID 113284079
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 62994385
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
N-but-3-yn-2-yl-2-propan-2-ylpyrimidin-4-amine
CID 130621650
1-[(4-nitro-2-pyridinyl)amino]butan-2-one
CID 159524521
N-[4-[(4-nitro-2-pyridinyl)amino]phenyl]acetamide
CID 94281750

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-nitropyridin-2-amine?
The IUPAC name of N-but-3-yn-2-yl-4-nitropyridin-2-amine (CID 114418011) is N-but-3-yn-2-yl-4-nitropyridin-2-amine.
What is the SMILES notation for N-but-3-yn-2-yl-4-nitropyridin-2-amine?
The canonical SMILES for N-but-3-yn-2-yl-4-nitropyridin-2-amine is C#CC(C)Nc1cc([N+](=O)[O-])ccn1.
What is the InChIKey of N-but-3-yn-2-yl-4-nitropyridin-2-amine?
The InChIKey is DKLRNJVCIRARCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-3-7(2)11-9-6-8(12(13)14)4-5-10-9/h1,4-7H,2H3,(H,10,11).
What are the key properties of N-but-3-yn-2-yl-4-nitropyridin-2-amine?
N-but-3-yn-2-yl-4-nitropyridin-2-amine has a molecular weight of 191.19 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-nitropyridin-2-amine is sourced from PubChem (CID 114418011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).