4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde

C11H9N3O3S — CID 684607

IUPAC4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde
SMILESCn1ccnc1Sc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S/c1-13-5-4-12-11(13)18-10-3-2-8(7-15)6-9(10)14(16)17/h2-7H,1H3
InChIKeyUURVCBPJISXKEZ-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.29
Rot. Bonds4

About 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde

4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde (PubChem CID 684607) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde
PubChem CID684607
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde
SMILESCn1ccnc1Sc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3S/c1-13-5-4-12-11(13)18-10-3-2-8(7-15)6-9(10)14(16)17/h2-7H,1H3
InChIKeyUURVCBPJISXKEZ-UHFFFAOYSA-N
XLogP2.29
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde (CID 684607) is 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde is Cn1ccnc1Sc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde?
The InChIKey is UURVCBPJISXKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-13-5-4-12-11(13)18-10-3-2-8(7-15)6-9(10)14(16)17/h2-7H,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde?
4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde has a molecular weight of 263.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzaldehyde is sourced from PubChem (CID 684607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).