5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine

C16H14N2O3 — CID 158222451

IUPAC5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine
SMILESC#CCON1C(=C)C([N+](=O)[O-])=CC(C)=C1c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-4-10-21-17-13(3)15(18(19)20)11-12(2)16(17)14-8-6-5-7-9-14/h1,5-9,11H,3,10H2,2H3
InChIKeyGDKCHZKRLOJKQE-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.97
Rot. Bonds4

About 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine

5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine (PubChem CID 158222451) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine.

Molecular Properties

Compound Name5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine
PubChem CID158222451
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine
SMILESC#CCON1C(=C)C([N+](=O)[O-])=CC(C)=C1c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-4-10-21-17-13(3)15(18(19)20)11-12(2)16(17)14-8-6-5-7-9-14/h1,5-9,11H,3,10H2,2H3
InChIKeyGDKCHZKRLOJKQE-UHFFFAOYSA-N
XLogP2.97
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.97
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

N,5-dimethyl-2-methylidene-3-nitro-6-phenylpyridin-1-amine
CID 158500212
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
(chloro-nitro-prop-2-ynoxymethyl)benzene
CID 21439188
ethynylbenzene;nitromethane
CID 161408391
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163
1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene
CID 11195307
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
ethane;prop-2-ynoxybenzene
CID 144946264
3-prop-2-ynoxyphenalen-1-one
CID 142428114
1-[(2-nitrophenyl)methyl]-2-prop-2-ynoxy-2H-quinazoline
CID 174467902
4,6,10,12-tetramethyl-8-phenyl-2,2-bis(prop-2-ynoxy)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139142899
2-phenylpyridine;3-prop-2-ynoxyprop-1-yne
CID 157135831

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine?
The IUPAC name of 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine (CID 158222451) is 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine.
What is the SMILES notation for 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine?
The canonical SMILES for 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine is C#CCON1C(=C)C([N+](=O)[O-])=CC(C)=C1c1ccccc1.
What is the InChIKey of 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine?
The InChIKey is GDKCHZKRLOJKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-4-10-21-17-13(3)15(18(19)20)11-12(2)16(17)14-8-6-5-7-9-14/h1,5-9,11H,3,10H2,2H3.
What are the key properties of 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine?
5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine has a molecular weight of 282.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine is sourced from PubChem (CID 158222451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).