2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde

C13H10Cl2N2OS — CID 129079194

IUPAC2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde
SMILESNCc1c(Sc2ncccc2C=O)ccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2N2OS/c14-10-3-4-11(9(6-16)12(10)15)19-13-8(7-18)2-1-5-17-13/h1-5,7H,6,16H2
InChIKeyKRNZGWMORJWCAE-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde

2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde (PubChem CID 129079194) has the molecular formula C13H10Cl2N2OS and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde
PubChem CID129079194
Molecular FormulaC13H10Cl2N2OS
Molecular Weight313.21 g/mol
Exact Mass311.99
IUPAC Name2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde
SMILESNCc1c(Sc2ncccc2C=O)ccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2N2OS/c14-10-3-4-11(9(6-16)12(10)15)19-13-8(7-18)2-1-5-17-13/h1-5,7H,6,16H2
InChIKeyKRNZGWMORJWCAE-UHFFFAOYSA-N
XLogP3.81
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde?
The IUPAC name of 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde (CID 129079194) is 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde.
What is the SMILES notation for 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde?
The canonical SMILES for 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde is NCc1c(Sc2ncccc2C=O)ccc(Cl)c1Cl.
What is the InChIKey of 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde?
The InChIKey is KRNZGWMORJWCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2OS/c14-10-3-4-11(9(6-16)12(10)15)19-13-8(7-18)2-1-5-17-13/h1-5,7H,6,16H2.
What are the key properties of 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde?
2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde has a molecular weight of 313.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde is sourced from PubChem (CID 129079194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).