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

C27H20Cl3N3O5 — CID 87704243

IUPAC6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)c(Cl)nc1C(=O)O.Cc1cnc(Cl)c(C=O)c1.O=Cc1cc(-c2ccccc2)cnc1Cl
InChIInChI=1S/C12H8ClNO.C8H6ClNO3.C7H6ClNO/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;1-5-2-6(4-10)7(8)9-3-5/h1-8H;2-3H,1H3,(H,12,13);2-4H,1H3
InChIKeyYVVKVWWMGNIVNN-UHFFFAOYSA-N
MW572.83 g/mol
LogP6.62
Rot. Bonds5

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

6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde (PubChem CID 87704243) has the molecular formula C27H20Cl3N3O5 and a molecular weight of 572.83 g/mol. Its IUPAC name is 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde
PubChem CID87704243
Molecular FormulaC27H20Cl3N3O5
Molecular Weight572.83 g/mol
Exact Mass571.05
IUPAC Name6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)c(Cl)nc1C(=O)O.Cc1cnc(Cl)c(C=O)c1.O=Cc1cc(-c2ccccc2)cnc1Cl
InChIInChI=1S/C12H8ClNO.C8H6ClNO3.C7H6ClNO/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;1-5-2-6(4-10)7(8)9-3-5/h1-8H;2-3H,1H3,(H,12,13);2-4H,1H3
InChIKeyYVVKVWWMGNIVNN-UHFFFAOYSA-N
XLogP6.62
TPSA127.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde?
The IUPAC name of 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde (CID 87704243) is 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde?
The canonical SMILES for 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde is Cc1cc(C=O)c(Cl)nc1C(=O)O.Cc1cnc(Cl)c(C=O)c1.O=Cc1cc(-c2ccccc2)cnc1Cl.
What is the InChIKey of 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde?
The InChIKey is YVVKVWWMGNIVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO.C8H6ClNO3.C7H6ClNO/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;1-5-2-6(4-10)7(8)9-3-5/h1-8H;2-3H,1H3,(H,12,13);2-4H,1H3.
What are the key properties of 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde?
6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde has a molecular weight of 572.83 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-formyl-3-methylpyridine-2-carboxylic acid;2-chloro-5-methylpyridine-3-carbaldehyde;2-chloro-5-phenylpyridine-3-carbaldehyde is sourced from PubChem (CID 87704243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).