(3-cyanophenyl) 2-methylquinoline-4-carboxylate

C18H12N2O2 — CID 18080090

IUPAC(3-cyanophenyl) 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(C#N)c2)c2ccccc2n1
InChIInChI=1S/C18H12N2O2/c1-12-9-16(15-7-2-3-8-17(15)20-12)18(21)22-14-6-4-5-13(10-14)11-19/h2-10H,1H3
InChIKeyDCQUQXMXSSHLGS-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.63
Rot. Bonds2

About (3-cyanophenyl) 2-methylquinoline-4-carboxylate

(3-cyanophenyl) 2-methylquinoline-4-carboxylate (PubChem CID 18080090) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (3-cyanophenyl) 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl) 2-methylquinoline-4-carboxylate
PubChem CID18080090
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name(3-cyanophenyl) 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(C#N)c2)c2ccccc2n1
InChIInChI=1S/C18H12N2O2/c1-12-9-16(15-7-2-3-8-17(15)20-12)18(21)22-14-6-4-5-13(10-14)11-19/h2-10H,1H3
InChIKeyDCQUQXMXSSHLGS-UHFFFAOYSA-N
XLogP3.63
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 2-methylquinoline-4-carboxylate?
The IUPAC name of (3-cyanophenyl) 2-methylquinoline-4-carboxylate (CID 18080090) is (3-cyanophenyl) 2-methylquinoline-4-carboxylate.
What is the SMILES notation for (3-cyanophenyl) 2-methylquinoline-4-carboxylate?
The canonical SMILES for (3-cyanophenyl) 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)Oc2cccc(C#N)c2)c2ccccc2n1.
What is the InChIKey of (3-cyanophenyl) 2-methylquinoline-4-carboxylate?
The InChIKey is DCQUQXMXSSHLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c1-12-9-16(15-7-2-3-8-17(15)20-12)18(21)22-14-6-4-5-13(10-14)11-19/h2-10H,1H3.
What are the key properties of (3-cyanophenyl) 2-methylquinoline-4-carboxylate?
(3-cyanophenyl) 2-methylquinoline-4-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 18080090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).