5-methyl-4-nitrothiophene-2-carbaldehyde

C6H5NO3S — CID 12589304

IUPAC5-methyl-4-nitrothiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5NO3S/c1-4-6(7(9)10)2-5(3-8)11-4/h2-3H,1H3
InChIKeyIBVXCOJZZXPBSN-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.78
Rot. Bonds2

About 5-methyl-4-nitrothiophene-2-carbaldehyde

5-methyl-4-nitrothiophene-2-carbaldehyde (PubChem CID 12589304) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 5-methyl-4-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-nitrothiophene-2-carbaldehyde
PubChem CID12589304
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name5-methyl-4-nitrothiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5NO3S/c1-4-6(7(9)10)2-5(3-8)11-4/h2-3H,1H3
InChIKeyIBVXCOJZZXPBSN-UHFFFAOYSA-N
XLogP1.78
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitrothiophene-2-carbaldehyde?
The IUPAC name of 5-methyl-4-nitrothiophene-2-carbaldehyde (CID 12589304) is 5-methyl-4-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 5-methyl-4-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 5-methyl-4-nitrothiophene-2-carbaldehyde is Cc1sc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitrothiophene-2-carbaldehyde?
The InChIKey is IBVXCOJZZXPBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c1-4-6(7(9)10)2-5(3-8)11-4/h2-3H,1H3.
What are the key properties of 5-methyl-4-nitrothiophene-2-carbaldehyde?
5-methyl-4-nitrothiophene-2-carbaldehyde has a molecular weight of 171.18 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 12589304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).