4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde

C13H13N3O4 — CID 114528018

IUPAC4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
SMILESCn1ccnc1CCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-15-6-5-14-13(15)4-7-20-12-3-2-10(9-17)8-11(12)16(18)19/h2-3,5-6,8-9H,4,7H2,1H3
InChIKeyFBKCTIWRZZWNOS-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.76
Rot. Bonds6

About 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde

4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde (PubChem CID 114528018) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
PubChem CID114528018
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
SMILESCn1ccnc1CCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-15-6-5-14-13(15)4-7-20-12-3-2-10(9-17)8-11(12)16(18)19/h2-3,5-6,8-9H,4,7H2,1H3
InChIKeyFBKCTIWRZZWNOS-UHFFFAOYSA-N
XLogP1.76
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.76
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-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
4-methoxy-3-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528014
3-nitro-4-propoxybenzaldehyde
CID 28690176
3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
CID 43319743
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
[4-[(1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326894
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-methoxy-3-nitrobenzaldehyde
CID 700608

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde (CID 114528018) is 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde is Cn1ccnc1CCOc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde?
The InChIKey is FBKCTIWRZZWNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-15-6-5-14-13(15)4-7-20-12-3-2-10(9-17)8-11(12)16(18)19/h2-3,5-6,8-9H,4,7H2,1H3.
What are the key properties of 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde?
4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde has a molecular weight of 275.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 114528018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).