2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile

C17H12N4O4 — CID 1088749

IUPAC2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H12N4O4/c1-2-24-16-8-12(7-13(9-18)10-19)3-5-15(16)25-17-6-4-14(11-20-17)21(22)23/h3-8,11H,2H2,1H3
InChIKeyVCKYFYTVTZMHOD-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.61
Rot. Bonds6

About 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile

2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile (PubChem CID 1088749) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile
PubChem CID1088749
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H12N4O4/c1-2-24-16-8-12(7-13(9-18)10-19)3-5-15(16)25-17-6-4-14(11-20-17)21(22)23/h3-8,11H,2H2,1H3
InChIKeyVCKYFYTVTZMHOD-UHFFFAOYSA-N
XLogP3.61
TPSA122.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

RG 13022
CID 5468216
2-(4-Benzyloxyphenoxy)-5-nitropyridine
CID 2799698
2-{4-[(5-Nitro-2-pyridyl)oxy]phenyl}acetonitrile
CID 2800239
(NE)-N-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]hydroxylamine
CID 5346057
(5Z)-5-{3-methoxy-4-[(5-nitropyridin-2-yl)oxy]benzylidene}-1,3-thiazolidine-2,4-dione
CID 5604495
3-(3,4-Dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile
CID 5353927
5-Nitro-2-[3-(trifluoromethyl)phenoxy]pyridine
CID 286874
(E)-2-Cyano-3-(4-isopropoxy-3-methoxy-phenyl)-N-pyridin-3-yl-acrylamide
CID 931597
(E)-3-[3-Methoxy-4-(5-nitro-pyridin-2-yloxy)-phenyl]-2-phenyl-acrylonitrile
CID 1131420
(5E)-3-ethyl-5-[[3-methoxy-4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5453287
(E)-3-[3-Methoxy-4-(5-nitro-pyridin-2-yloxy)-phenyl]-2-p-tolyl-acrylonitrile
CID 5769321
5-(2,5,8,11,14-Pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)pyrazine-2,3-dicarbonitrile
CID 7315421

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile (CID 1088749) is 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile is CCOc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile?
The InChIKey is VCKYFYTVTZMHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-2-24-16-8-12(7-13(9-18)10-19)3-5-15(16)25-17-6-4-14(11-20-17)21(22)23/h3-8,11H,2H2,1H3.
What are the key properties of 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile?
2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile has a molecular weight of 336.31 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 1088749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).