3-nitro-4-prop-2-ynoxypyridine

C8H6N2O3 — CID 164662733

IUPAC3-nitro-4-prop-2-ynoxypyridine
SMILESC#CCOc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-2-5-13-8-3-4-9-6-7(8)10(11)12/h1,3-4,6H,5H2
InChIKeyDFHOVCIMJSOKDW-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.00
Rot. Bonds3

About 3-nitro-4-prop-2-ynoxypyridine

3-nitro-4-prop-2-ynoxypyridine (PubChem CID 164662733) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-nitro-4-prop-2-ynoxypyridine.

Molecular Properties

Compound Name3-nitro-4-prop-2-ynoxypyridine
PubChem CID164662733
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name3-nitro-4-prop-2-ynoxypyridine
SMILESC#CCOc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-2-5-13-8-3-4-9-6-7(8)10(11)12/h1,3-4,6H,5H2
InChIKeyDFHOVCIMJSOKDW-UHFFFAOYSA-N
XLogP1.00
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.00
H-Bond Donors ≤ 50
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

methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
4-[(3-nitro-4-pyridinyl)oxy]butan-2-amine
CID 175510532
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
1-nitro-2-prop-2-ynoxy-4-(trifluoromethyl)benzene
CID 167460006
4-(2-tert-butylphenoxy)-3-nitropyridine
CID 59857443
[2-[(3-nitro-4-pyridinyl)oxy]phenyl]methanol
CID 107713386
3-nitro-4-(oxetan-3-yloxy)pyridine
CID 90409320
2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]ethanol
CID 107709588
1-[(3-nitro-4-pyridinyl)oxy]pyridin-1-ium-4-amine chloride
CID 71732972
[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175294003

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-prop-2-ynoxypyridine?
The IUPAC name of 3-nitro-4-prop-2-ynoxypyridine (CID 164662733) is 3-nitro-4-prop-2-ynoxypyridine.
What is the SMILES notation for 3-nitro-4-prop-2-ynoxypyridine?
The canonical SMILES for 3-nitro-4-prop-2-ynoxypyridine is C#CCOc1ccncc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-prop-2-ynoxypyridine?
The InChIKey is DFHOVCIMJSOKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-2-5-13-8-3-4-9-6-7(8)10(11)12/h1,3-4,6H,5H2.
What are the key properties of 3-nitro-4-prop-2-ynoxypyridine?
3-nitro-4-prop-2-ynoxypyridine has a molecular weight of 178.15 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-prop-2-ynoxypyridine is sourced from PubChem (CID 164662733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).