N-but-2-ynyl-3-nitropyridin-2-amine

C9H9N3O2 — CID 115869256

IUPACN-but-2-ynyl-3-nitropyridin-2-amine
SMILESCC#CCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-2-3-6-10-9-8(12(13)14)5-4-7-11-9/h4-5,7H,6H2,1H3,(H,10,11)
InChIKeyWMBFVZYFGBDRIN-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.42
Rot. Bonds3

About N-but-2-ynyl-3-nitropyridin-2-amine

N-but-2-ynyl-3-nitropyridin-2-amine (PubChem CID 115869256) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is N-but-2-ynyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-but-2-ynyl-3-nitropyridin-2-amine
PubChem CID115869256
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC NameN-but-2-ynyl-3-nitropyridin-2-amine
SMILESCC#CCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-2-3-6-10-9-8(12(13)14)5-4-7-11-9/h4-5,7H,6H2,1H3,(H,10,11)
InChIKeyWMBFVZYFGBDRIN-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-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
N-methyl-3-nitropyridin-2-amine
CID 556349
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
N-tert-butyl-3-nitropyridin-2-amine;ethene
CID 144870417
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3-nitropyridin-2-amine?
The IUPAC name of N-but-2-ynyl-3-nitropyridin-2-amine (CID 115869256) is N-but-2-ynyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-but-2-ynyl-3-nitropyridin-2-amine?
The canonical SMILES for N-but-2-ynyl-3-nitropyridin-2-amine is CC#CCNc1ncccc1[N+](=O)[O-].
What is the InChIKey of N-but-2-ynyl-3-nitropyridin-2-amine?
The InChIKey is WMBFVZYFGBDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-3-6-10-9-8(12(13)14)5-4-7-11-9/h4-5,7H,6H2,1H3,(H,10,11).
What are the key properties of N-but-2-ynyl-3-nitropyridin-2-amine?
N-but-2-ynyl-3-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-2-ynyl-3-nitropyridin-2-amine is sourced from PubChem (CID 115869256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).