methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate

C12H10Cl3N3O2 — CID 175154960

IUPACmethyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)C1=C(Cl)C(N)=CC(Cl)(c2ccc(Cl)nc2)N1
InChIInChI=1S/C12H10Cl3N3O2/c1-20-11(19)10-9(14)7(16)4-12(15,18-10)6-2-3-8(13)17-5-6/h2-5,18H,16H2,1H3
InChIKeyXEFBHJFUTDLFRB-UHFFFAOYSA-N
MW334.59 g/mol
LogP2.20
Rot. Bonds2

About methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate

methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate (PubChem CID 175154960) has the molecular formula C12H10Cl3N3O2 and a molecular weight of 334.59 g/mol. Its IUPAC name is methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate
PubChem CID175154960
Molecular FormulaC12H10Cl3N3O2
Molecular Weight334.59 g/mol
Exact Mass332.98
IUPAC Namemethyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)C1=C(Cl)C(N)=CC(Cl)(c2ccc(Cl)nc2)N1
InChIInChI=1S/C12H10Cl3N3O2/c1-20-11(19)10-9(14)7(16)4-12(15,18-10)6-2-3-8(13)17-5-6/h2-5,18H,16H2,1H3
InChIKeyXEFBHJFUTDLFRB-UHFFFAOYSA-N
XLogP2.20
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate (CID 175154960) is methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate is COC(=O)C1=C(Cl)C(N)=CC(Cl)(c2ccc(Cl)nc2)N1.
What is the InChIKey of methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate?
The InChIKey is XEFBHJFUTDLFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O2/c1-20-11(19)10-9(14)7(16)4-12(15,18-10)6-2-3-8(13)17-5-6/h2-5,18H,16H2,1H3.
What are the key properties of methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate?
methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate has a molecular weight of 334.59 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3,6-dichloro-6-(6-chloro-3-pyridinyl)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 175154960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).