(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate

C20H12ClN3O2 — CID 55730421

IUPAC(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESN#Cc1c(COC(=O)c2ccc3nc(Cl)ccc3c2)cn2ccccc12
InChIInChI=1S/C20H12ClN3O2/c21-19-7-5-13-9-14(4-6-17(13)23-19)20(25)26-12-15-11-24-8-2-1-3-18(24)16(15)10-22/h1-9,11H,12H2
InChIKeyMHQNSZAXVKWJAW-UHFFFAOYSA-N
MW361.79 g/mol
LogP4.37
Rot. Bonds3

About (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate

(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55730421) has the molecular formula C20H12ClN3O2 and a molecular weight of 361.79 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
PubChem CID55730421
Molecular FormulaC20H12ClN3O2
Molecular Weight361.79 g/mol
Exact Mass361.06
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESN#Cc1c(COC(=O)c2ccc3nc(Cl)ccc3c2)cn2ccccc12
InChIInChI=1S/C20H12ClN3O2/c21-19-7-5-13-9-14(4-6-17(13)23-19)20(25)26-12-15-11-24-8-2-1-3-18(24)16(15)10-22/h1-9,11H,12H2
InChIKeyMHQNSZAXVKWJAW-UHFFFAOYSA-N
XLogP4.37
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate (CID 55730421) is (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate is N#Cc1c(COC(=O)c2ccc3nc(Cl)ccc3c2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is MHQNSZAXVKWJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2/c21-19-7-5-13-9-14(4-6-17(13)23-19)20(25)26-12-15-11-24-8-2-1-3-18(24)16(15)10-22/h1-9,11H,12H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 361.79 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).