4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde

C7H8N2O3S — CID 10631868

IUPAC4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde
SMILESCN(C)c1cc(C=O)sc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O3S/c1-8(2)6-3-5(4-10)13-7(6)9(11)12/h3-4H,1-2H3
InChIKeyILNGPVDKBRMULQ-UHFFFAOYSA-N
MW200.22 g/mol
LogP1.53
Rot. Bonds3

About 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde

4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde (PubChem CID 10631868) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde
PubChem CID10631868
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde
SMILESCN(C)c1cc(C=O)sc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O3S/c1-8(2)6-3-5(4-10)13-7(6)9(11)12/h3-4H,1-2H3
InChIKeyILNGPVDKBRMULQ-UHFFFAOYSA-N
XLogP1.53
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde?
The IUPAC name of 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde (CID 10631868) is 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde is CN(C)c1cc(C=O)sc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde?
The InChIKey is ILNGPVDKBRMULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-8(2)6-3-5(4-10)13-7(6)9(11)12/h3-4H,1-2H3.
What are the key properties of 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde?
4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde has a molecular weight of 200.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-5-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 10631868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).