3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde

C12H13N3O5 — CID 43319743

IUPAC3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN2CCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5/c16-8-9-1-2-11(10(7-9)15(18)19)20-6-5-14-4-3-13-12(14)17/h1-2,7-8H,3-6H2,(H,13,17)
InChIKeyVCXRELBWXFDRTK-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.81
Rot. Bonds6

About 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde

3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde (PubChem CID 43319743) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
PubChem CID43319743
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN2CCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5/c16-8-9-1-2-11(10(7-9)15(18)19)20-6-5-14-4-3-13-12(14)17/h1-2,7-8H,3-6H2,(H,13,17)
InChIKeyVCXRELBWXFDRTK-UHFFFAOYSA-N
XLogP0.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
CID 114528018
3-nitro-4-propoxybenzaldehyde
CID 28690176
1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one
CID 62115331
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-methoxy-3-nitrobenzaldehyde
CID 700608

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde?
The IUPAC name of 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde (CID 43319743) is 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde?
The canonical SMILES for 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde is O=Cc1ccc(OCCN2CCNC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde?
The InChIKey is VCXRELBWXFDRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-8-9-1-2-11(10(7-9)15(18)19)20-6-5-14-4-3-13-12(14)17/h1-2,7-8H,3-6H2,(H,13,17).
What are the key properties of 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde?
3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde has a molecular weight of 279.25 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 43319743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).