4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde

C15H13NO4 — CID 28951798

IUPAC4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
SMILESCc1cccc(C)c1Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4/c1-10-4-3-5-11(2)15(10)20-14-7-6-12(9-17)8-13(14)16(18)19/h3-9H,1-2H3
InChIKeyLNKZMRVSAQJWLC-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.82
Rot. Bonds4

About 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde

4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde (PubChem CID 28951798) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
PubChem CID28951798
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
SMILESCc1cccc(C)c1Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4/c1-10-4-3-5-11(2)15(10)20-14-7-6-12(9-17)8-13(14)16(18)19/h3-9H,1-2H3
InChIKeyLNKZMRVSAQJWLC-UHFFFAOYSA-N
XLogP3.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-3-nitrobenzaldehyde
CID 700608
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
3-methyl-4-(2-methyl-3-nitrophenoxy)benzaldehyde
CID 62120574
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
2-(4-formyl-2-nitrophenoxy)benzonitrile
CID 9311086
3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzaldehyde
CID 101129172
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde (CID 28951798) is 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde is Cc1cccc(C)c1Oc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde?
The InChIKey is LNKZMRVSAQJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-4-3-5-11(2)15(10)20-14-7-6-12(9-17)8-13(14)16(18)19/h3-9H,1-2H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde?
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde has a molecular weight of 271.27 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 28951798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).