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

C12H11N3O4 — CID 43326878

IUPAC4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
SMILESCn1ccnc1COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-14-5-4-13-12(14)8-19-11-3-2-9(7-16)6-10(11)15(17)18/h2-7H,8H2,1H3
InChIKeySHLPFAISNUZWFW-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.72
Rot. Bonds5

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

4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde (PubChem CID 43326878) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
PubChem CID43326878
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
SMILESCn1ccnc1COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-14-5-4-13-12(14)8-19-11-3-2-9(7-16)6-10(11)15(17)18/h2-7H,8H2,1H3
InChIKeySHLPFAISNUZWFW-UHFFFAOYSA-N
XLogP1.72
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.72
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-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
CID 114528018
[4-[(1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326894
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
CID 8951271
3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde
CID 62115360
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
CID 62126534
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
4-methoxy-3-nitrobenzaldehyde
CID 700608
3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
CID 43319743
[5-methoxy-4-[(1-methylimidazol-2-yl)methoxy]-2-nitrophenyl]methanol
CID 43311683

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde (CID 43326878) is 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde is Cn1ccnc1COc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde?
The InChIKey is SHLPFAISNUZWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-14-5-4-13-12(14)8-19-11-3-2-9(7-16)6-10(11)15(17)18/h2-7H,8H2,1H3.
What are the key properties of 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde?
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde has a molecular weight of 261.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 43326878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).