phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate

C20H13ClN2O2 — CID 8834090

IUPACphenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2c2ccccc12)c1cccnc1Cl
InChIInChI=1S/C20H13ClN2O2/c21-19-16(9-5-11-22-19)20(24)25-12-18-15-8-2-1-6-13(15)14-7-3-4-10-17(14)23-18/h1-11H,12H2
InChIKeyZBSSVRIWRBTOSA-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.79
Rot. Bonds3

About phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate

phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate (PubChem CID 8834090) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate
PubChem CID8834090
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC Namephenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2c2ccccc12)c1cccnc1Cl
InChIInChI=1S/C20H13ClN2O2/c21-19-16(9-5-11-22-19)20(24)25-12-18-15-8-2-1-6-13(15)14-7-3-4-10-17(14)23-18/h1-11H,12H2
InChIKeyZBSSVRIWRBTOSA-UHFFFAOYSA-N
XLogP4.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
CID 24557201
phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate
CID 24615652
(3-methylquinoxalin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 18079281
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
(3-methylquinoxalin-2-yl)methyl 2-phenoxypyridine-3-carboxylate
CID 18171096
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515323
2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate
CID 71988065
butyl 2-chloropyridine-3-carboxylate
CID 11310412
phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate
CID 8834290
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
(3-methylquinoxalin-2-yl)methyl 2-methylbenzoate
CID 18079246
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665

Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate?
The IUPAC name of phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate (CID 8834090) is phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate is O=C(OCc1nc2ccccc2c2ccccc12)c1cccnc1Cl.
What is the InChIKey of phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate?
The InChIKey is ZBSSVRIWRBTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c21-19-16(9-5-11-22-19)20(24)25-12-18-15-8-2-1-6-13(15)14-7-3-4-10-17(14)23-18/h1-11H,12H2.
What are the key properties of phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate?
phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 8834090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).