4-(2-methyl-5-nitrophenoxy)benzaldehyde

C14H11NO4 — CID 54915397

IUPAC4-(2-methyl-5-nitrophenoxy)benzaldehyde
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(C=O)cc1
InChIInChI=1S/C14H11NO4/c1-10-2-5-12(15(17)18)8-14(10)19-13-6-3-11(9-16)4-7-13/h2-9H,1H3
InChIKeyAMCGRMRKACFTMV-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.51
Rot. Bonds4

About 4-(2-methyl-5-nitrophenoxy)benzaldehyde

4-(2-methyl-5-nitrophenoxy)benzaldehyde (PubChem CID 54915397) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-(2-methyl-5-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name4-(2-methyl-5-nitrophenoxy)benzaldehyde
PubChem CID54915397
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name4-(2-methyl-5-nitrophenoxy)benzaldehyde
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(C=O)cc1
InChIInChI=1S/C14H11NO4/c1-10-2-5-12(15(17)18)8-14(10)19-13-6-3-11(9-16)4-7-13/h2-9H,1H3
InChIKeyAMCGRMRKACFTMV-UHFFFAOYSA-N
XLogP3.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.51
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

1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
CID 63370156
N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031171
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
4-bromo-2-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 61030930
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
5-methyl-6-(4-nitrophenoxy)pyridine-3-carbaldehyde
CID 80631386

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-nitrophenoxy)benzaldehyde?
The IUPAC name of 4-(2-methyl-5-nitrophenoxy)benzaldehyde (CID 54915397) is 4-(2-methyl-5-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 4-(2-methyl-5-nitrophenoxy)benzaldehyde?
The canonical SMILES for 4-(2-methyl-5-nitrophenoxy)benzaldehyde is Cc1ccc([N+](=O)[O-])cc1Oc1ccc(C=O)cc1.
What is the InChIKey of 4-(2-methyl-5-nitrophenoxy)benzaldehyde?
The InChIKey is AMCGRMRKACFTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-10-2-5-12(15(17)18)8-14(10)19-13-6-3-11(9-16)4-7-13/h2-9H,1H3.
What are the key properties of 4-(2-methyl-5-nitrophenoxy)benzaldehyde?
4-(2-methyl-5-nitrophenoxy)benzaldehyde has a molecular weight of 257.25 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 54915397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).