(3-cyanophenyl) quinoline-2-carboxylate

C17H10N2O2 — CID 18080065

IUPAC(3-cyanophenyl) quinoline-2-carboxylate
SMILESN#Cc1cccc(OC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C17H10N2O2/c18-11-12-4-3-6-14(10-12)21-17(20)16-9-8-13-5-1-2-7-15(13)19-16/h1-10H
InChIKeyVEDSLYSRWKLFGM-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.33
Rot. Bonds2

About (3-cyanophenyl) quinoline-2-carboxylate

(3-cyanophenyl) quinoline-2-carboxylate (PubChem CID 18080065) has the molecular formula C17H10N2O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is (3-cyanophenyl) quinoline-2-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl) quinoline-2-carboxylate
PubChem CID18080065
Molecular FormulaC17H10N2O2
Molecular Weight274.28 g/mol
Exact Mass274.07
IUPAC Name(3-cyanophenyl) quinoline-2-carboxylate
SMILESN#Cc1cccc(OC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C17H10N2O2/c18-11-12-4-3-6-14(10-12)21-17(20)16-9-8-13-5-1-2-7-15(13)19-16/h1-10H
InChIKeyVEDSLYSRWKLFGM-UHFFFAOYSA-N
XLogP3.33
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl) 2-methylquinoline-4-carboxylate
CID 18080090
bis(4-cyanophenyl) pyridine-2,6-dicarboxylate
CID 1150999
(4-ethoxyphenyl) quinoline-2-carboxylate
CID 1231895
(4-cyanophenyl) 6-methylpyridine-2-carboxylate
CID 31704187
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid
CID 22241544
(3-cyanophenyl) 2-(difluoromethoxy)benzoate
CID 18080102
[dimethyl(quinoline-2-carbonyloxy)stannyl] quinoline-2-carboxylate
CID 139238801
(3-cyanophenyl) cyanate
CID 134259418
but-3-yn-2-yl quinoline-2-carboxylate
CID 71987794
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) quinoline-2-carboxylate?
The IUPAC name of (3-cyanophenyl) quinoline-2-carboxylate (CID 18080065) is (3-cyanophenyl) quinoline-2-carboxylate.
What is the SMILES notation for (3-cyanophenyl) quinoline-2-carboxylate?
The canonical SMILES for (3-cyanophenyl) quinoline-2-carboxylate is N#Cc1cccc(OC(=O)c2ccc3ccccc3n2)c1.
What is the InChIKey of (3-cyanophenyl) quinoline-2-carboxylate?
The InChIKey is VEDSLYSRWKLFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O2/c18-11-12-4-3-6-14(10-12)21-17(20)16-9-8-13-5-1-2-7-15(13)19-16/h1-10H.
What are the key properties of (3-cyanophenyl) quinoline-2-carboxylate?
(3-cyanophenyl) quinoline-2-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) quinoline-2-carboxylate is sourced from PubChem (CID 18080065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).