methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate

C17H17ClN2O2 — CID 123230715

IUPACmethyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cc(N=C(C)C)c1Cl
InChIInChI=1S/C17H17ClN2O2/c1-10(2)19-14-9-13(12-7-5-11(3)6-8-12)20-16(15(14)18)17(21)22-4/h5-9H,1-4H3
InChIKeyIDXSCCUKALEGEV-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.61
Rot. Bonds3

About methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate

methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate (PubChem CID 123230715) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate
PubChem CID123230715
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Namemethyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cc(N=C(C)C)c1Cl
InChIInChI=1S/C17H17ClN2O2/c1-10(2)19-14-9-13(12-7-5-11(3)6-8-12)20-16(15(14)18)17(21)22-4/h5-9H,1-4H3
InChIKeyIDXSCCUKALEGEV-UHFFFAOYSA-N
XLogP4.61
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate (CID 123230715) is methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2)cc(N=C(C)C)c1Cl.
What is the InChIKey of methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate?
The InChIKey is IDXSCCUKALEGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-10(2)19-14-9-13(12-7-5-11(3)6-8-12)20-16(15(14)18)17(21)22-4/h5-9H,1-4H3.
What are the key properties of methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate?
methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate is sourced from PubChem (CID 123230715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).