3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde

C14H12N2O5 — CID 737857

IUPAC3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12N2O5/c1-2-20-13-7-10(9-17)3-5-12(13)21-14-6-4-11(8-15-14)16(18)19/h3-9H,2H2,1H3
InChIKeyLVOWSEBXGGZZCK-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.99
Rot. Bonds6

About 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde

3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde (PubChem CID 737857) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
PubChem CID737857
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12N2O5/c1-2-20-13-7-10(9-17)3-5-12(13)21-14-6-4-11(8-15-14)16(18)19/h3-9H,2H2,1H3
InChIKeyLVOWSEBXGGZZCK-UHFFFAOYSA-N
XLogP2.99
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126215968
(4E)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126206488
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 126206183
(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 126215651
3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126206524
(Z)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
CID 126219069
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126205804
(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126217497
(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126280243
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126205067
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126217803

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde?
The IUPAC name of 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde (CID 737857) is 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde is CCOc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde?
The InChIKey is LVOWSEBXGGZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-2-20-13-7-10(9-17)3-5-12(13)21-14-6-4-11(8-15-14)16(18)19/h3-9H,2H2,1H3.
What are the key properties of 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde?
3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde has a molecular weight of 288.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde is sourced from PubChem (CID 737857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).