3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate

C29H29Cl5N4O4 — CID 159299692

About 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate

3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate (PubChem CID 159299692) has the molecular formula C29H29Cl5N4O4 and a molecular weight of 674.84 g/mol. Its IUPAC name is 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate
• PubChem CID: 159299692
• Molecular Formula: C29H29Cl5N4O4
• Molecular Weight: 674.84 g/mol
• Exact Mass: 672.06
• IUPAC Name: 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate
• SMILES: CCOC(=O)c1ncc(C)cc1Cl.Cc1cnc(C=O)c(Cl)c1.Cc1cnc(CO)c(Cl)c1.Cc1cnc(Cl)c(Cl)c1
• InChI: InChI=1S/C9H10ClNO2.C7H8ClNO.C7H6ClNO.C6H5Cl2N/c1-3-13-9(12)8-7(10)4-6(2)5-11-8;2*1-5-2-6(8)7(4-10)9-3-5;1-4-2-5(7)6(8)9-3-4/h4-5H,3H2,1-2H3;2-3,10H,4H2,1H3;2-4H,1H3;2-3H,1H3
• InChIKey: LBECEAFWVJFVBP-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 115.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate?

The IUPAC name of 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate (CID 159299692) is 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate.

What is the SMILES notation for 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate?

The canonical SMILES for 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate is CCOC(=O)c1ncc(C)cc1Cl.Cc1cnc(C=O)c(Cl)c1.Cc1cnc(CO)c(Cl)c1.Cc1cnc(Cl)c(Cl)c1.

What is the InChIKey of 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate?

The InChIKey is LBECEAFWVJFVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.C7H8ClNO.C7H6ClNO.C6H5Cl2N/c1-3-13-9(12)8-7(10)4-6(2)5-11-8;2*1-5-2-6(8)7(4-10)9-3-5;1-4-2-5(7)6(8)9-3-4/h4-5H,3H2,1-2H3;2-3,10H,4H2,1H3;2-4H,1H3;2-3H,1H3.

What are the key properties of 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate?

3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate has a molecular weight of 674.84 g/mol, XLogP of 8.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 159299692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).