4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde

C10H9NO5 — CID 22135516

IUPAC4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])cc1OCC1CO1
InChIInChI=1S/C10H9NO5/c12-4-7-1-2-8(11(13)14)3-10(7)16-6-9-5-15-9/h1-4,9H,5-6H2
InChIKeyLHEHVHOAHHTVJF-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.18
Rot. Bonds5

About 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde

4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde (PubChem CID 22135516) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
PubChem CID22135516
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])cc1OCC1CO1
InChIInChI=1S/C10H9NO5/c12-4-7-1-2-8(11(13)14)3-10(7)16-6-9-5-15-9/h1-4,9H,5-6H2
InChIKeyLHEHVHOAHHTVJF-UHFFFAOYSA-N
XLogP1.18
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
4-chloro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 175222073
(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane
CID 145484381
5-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10703784
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-nitrobenzaldehyde
CID 58342218
4-(oxiran-2-ylmethoxy)naphthalene-1-carbaldehyde
CID 22999320
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
CID 175734853

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde?
The IUPAC name of 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde (CID 22135516) is 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde is O=Cc1ccc([N+](=O)[O-])cc1OCC1CO1.
What is the InChIKey of 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde?
The InChIKey is LHEHVHOAHHTVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c12-4-7-1-2-8(11(13)14)3-10(7)16-6-9-5-15-9/h1-4,9H,5-6H2.
What are the key properties of 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde?
4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde has a molecular weight of 223.18 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 22135516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).