methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate

C12H15N3O2 — CID 66285396

IUPACmethyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N(C)CC(C)C#N)ccn1
InChIInChI=1S/C12H15N3O2/c1-9(7-13)8-15(2)10-4-5-14-11(6-10)12(16)17-3/h4-6,9H,8H2,1-3H3
InChIKeyTUMPIHWNKIVQHB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.46
Rot. Bonds4

About methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate

methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate (PubChem CID 66285396) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate
PubChem CID66285396
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N(C)CC(C)C#N)ccn1
InChIInChI=1S/C12H15N3O2/c1-9(7-13)8-15(2)10-4-5-14-11(6-10)12(16)17-3/h4-6,9H,8H2,1-3H3
InChIKeyTUMPIHWNKIVQHB-UHFFFAOYSA-N
XLogP1.46
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate (CID 66285396) is methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate is COC(=O)c1cc(N(C)CC(C)C#N)ccn1.
What is the InChIKey of methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate?
The InChIKey is TUMPIHWNKIVQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(7-13)8-15(2)10-4-5-14-11(6-10)12(16)17-3/h4-6,9H,8H2,1-3H3.
What are the key properties of methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate?
methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 66285396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).