6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde

C20H14Cl2N2O4 — CID 87446086

IUPAC6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)c(Cl)nc1C(=O)O.O=Cc1cc(-c2ccccc2)cnc1Cl
InChIInChI=1S/C12H8ClNO.C8H6ClNO3/c13-12-11(8-15)6-10(7-14-12)9-4-2-1-3-5-9;1-4-2-5(3-11)7(9)10-6(4)8(12)13/h1-8H;2-3H,1H3,(H,12,13)
InChIKeyDQLCQLUPOQRLAH-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.77
Rot. Bonds4

About 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde

6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde (PubChem CID 87446086) has the molecular formula C20H14Cl2N2O4 and a molecular weight of 417.25 g/mol. Its IUPAC name is 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde
PubChem CID87446086
Molecular FormulaC20H14Cl2N2O4
Molecular Weight417.25 g/mol
Exact Mass416.03
IUPAC Name6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)c(Cl)nc1C(=O)O.O=Cc1cc(-c2ccccc2)cnc1Cl
InChIInChI=1S/C12H8ClNO.C8H6ClNO3/c13-12-11(8-15)6-10(7-14-12)9-4-2-1-3-5-9;1-4-2-5(3-11)7(9)10-6(4)8(12)13/h1-8H;2-3H,1H3,(H,12,13)
InChIKeyDQLCQLUPOQRLAH-UHFFFAOYSA-N
XLogP4.77
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde?
The IUPAC name of 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde (CID 87446086) is 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde?
The canonical SMILES for 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde is Cc1cc(C=O)c(Cl)nc1C(=O)O.O=Cc1cc(-c2ccccc2)cnc1Cl.
What is the InChIKey of 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde?
The InChIKey is DQLCQLUPOQRLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO.C8H6ClNO3/c13-12-11(8-15)6-10(7-14-12)9-4-2-1-3-5-9;1-4-2-5(3-11)7(9)10-6(4)8(12)13/h1-8H;2-3H,1H3,(H,12,13).
What are the key properties of 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde?
6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde has a molecular weight of 417.25 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-phenylpyridine-3-carbaldehyde is sourced from PubChem (CID 87446086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).