3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol

C8H7N3O3 — CID 169485362

IUPAC3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
SMILESNc1c(C#CCO)cncc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O3/c9-8-6(2-1-3-12)4-10-5-7(8)11(13)14/h4-5,12H,3H2,(H2,9,10)
InChIKeyYZWSHTRLZARSLU-UHFFFAOYSA-N
MW193.16 g/mol
LogP-0.08
Rot. Bonds1

About 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol

3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol (PubChem CID 169485362) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
PubChem CID169485362
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
SMILESNc1c(C#CCO)cncc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O3/c9-8-6(2-1-3-12)4-10-5-7(8)11(13)14/h4-5,12H,3H2,(H2,9,10)
InChIKeyYZWSHTRLZARSLU-UHFFFAOYSA-N
XLogP-0.08
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
3-(2-bromoethyl)-5-nitropyridin-4-amine
CID 91057411
3-nitro-5-(trifluoromethyl)pyridin-4-amine
CID 118811335
(4-bromo-5-nitro-3-pyridinyl)methanol
CID 131191096
3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870734
1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171894304
4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478801
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
3-nitro-5-propan-2-yloxypyridin-4-amine
CID 130057896
4-bromo-5-nitropyridin-3-amine
CID 130705399
3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine
CID 170497910

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol (CID 169485362) is 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol is Nc1c(C#CCO)cncc1[N+](=O)[O-].
What is the InChIKey of 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol?
The InChIKey is YZWSHTRLZARSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c9-8-6(2-1-3-12)4-10-5-7(8)11(13)14/h4-5,12H,3H2,(H2,9,10).
What are the key properties of 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol?
3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol has a molecular weight of 193.16 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).