3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde

C12H9N3O4 — CID 55108248

IUPAC3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc(OCc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-7-9-2-3-11(10(6-9)15(17)18)19-8-12-13-4-1-5-14-12/h1-7H,8H2
InChIKeyFXQVDZSXRJJZIS-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.78
Rot. Bonds5

About 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde

3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde (PubChem CID 55108248) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
PubChem CID55108248
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc(OCc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-7-9-2-3-11(10(6-9)15(17)18)19-8-12-13-4-1-5-14-12/h1-7H,8H2
InChIKeyFXQVDZSXRJJZIS-UHFFFAOYSA-N
XLogP1.78
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.78
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

4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
CID 8951271
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-[(4-chloro-2-fluorophenyl)methoxy]-3-nitrobenzaldehyde
CID 114849387
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
CID 115886860
4-methoxy-3-nitrobenzaldehyde
CID 700608
3-fluoro-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 103850077

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The IUPAC name of 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde (CID 55108248) is 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde is O=Cc1ccc(OCc2ncccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The InChIKey is FXQVDZSXRJJZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-7-9-2-3-11(10(6-9)15(17)18)19-8-12-13-4-1-5-14-12/h1-7H,8H2.
What are the key properties of 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde has a molecular weight of 259.22 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 55108248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).