quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine

C40H31N7O3 — CID 161125670

IUPACquinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine
SMILESN#Cc1ccc2ncccc2c1.NC(=O)c1ccc2ncccc2c1.NCc1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C10H8N2O.C10H10N2.C10H6N2.C10H7NO2/c11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;2*11-7-8-3-4-10-9(6-8)2-1-5-12-10;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H2,11,13);1-6H,7,11H2;1-6H;1-6H,(H,12,13)
InChIKeyULNHQTRBTDFGJZ-UHFFFAOYSA-N
MW657.73 g/mol
LogP7.07
Rot. Bonds3

About quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine

quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine (PubChem CID 161125670) has the molecular formula C40H31N7O3 and a molecular weight of 657.73 g/mol. Its IUPAC name is quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine.

Molecular Properties

Compound Namequinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine
PubChem CID161125670
Molecular FormulaC40H31N7O3
Molecular Weight657.73 g/mol
Exact Mass657.25
IUPAC Namequinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine
SMILESN#Cc1ccc2ncccc2c1.NC(=O)c1ccc2ncccc2c1.NCc1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C10H8N2O.C10H10N2.C10H6N2.C10H7NO2/c11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;2*11-7-8-3-4-10-9(6-8)2-1-5-12-10;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H2,11,13);1-6H,7,11H2;1-6H;1-6H,(H,12,13)
InChIKeyULNHQTRBTDFGJZ-UHFFFAOYSA-N
XLogP7.07
TPSA181.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine?
The IUPAC name of quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine (CID 161125670) is quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine.
What is the SMILES notation for quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine?
The canonical SMILES for quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine is N#Cc1ccc2ncccc2c1.NC(=O)c1ccc2ncccc2c1.NCc1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine?
The InChIKey is ULNHQTRBTDFGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O.C10H10N2.C10H6N2.C10H7NO2/c11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;2*11-7-8-3-4-10-9(6-8)2-1-5-12-10;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H2,11,13);1-6H,7,11H2;1-6H;1-6H,(H,12,13).
What are the key properties of quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine?
quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine has a molecular weight of 657.73 g/mol, XLogP of 7.07, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine is sourced from PubChem (CID 161125670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).