5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde

C12H9NO4S — CID 113403916

IUPAC5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde
SMILESCc1c(Oc2ccc(C=O)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO4S/c1-8-10(13(15)16)3-2-4-11(8)17-12-6-5-9(7-14)18-12/h2-7H,1H3
InChIKeyCCKBANLREZVTTC-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.57
Rot. Bonds4

About 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde

5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde (PubChem CID 113403916) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde
PubChem CID113403916
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde
SMILESCc1c(Oc2ccc(C=O)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO4S/c1-8-10(13(15)16)3-2-4-11(8)17-12-6-5-9(7-14)18-12/h2-7H,1H3
InChIKeyCCKBANLREZVTTC-UHFFFAOYSA-N
XLogP3.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.57
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'}

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Related Compounds

3-methyl-4-(2-methyl-3-nitrophenoxy)benzaldehyde
CID 62120574
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
2-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875828
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
2-methyl-5-(2-methyl-3-nitrophenoxy)pyridine
CID 69456314
5-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875823
4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63734876
3-chloro-6-(2-methyl-3-nitrophenoxy)pyridazine
CID 54915539

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde?
The IUPAC name of 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde (CID 113403916) is 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde is Cc1c(Oc2ccc(C=O)s2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde?
The InChIKey is CCKBANLREZVTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-8-10(13(15)16)3-2-4-11(8)17-12-6-5-9(7-14)18-12/h2-7H,1H3.
What are the key properties of 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde?
5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde has a molecular weight of 263.27 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde is sourced from PubChem (CID 113403916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).