N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide

C14H12BrN3O — CID 116784396

IUPACN-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C14H12BrN3O/c1-2-6-16-9-13(19)18-12-5-3-4-10-7-11(15)8-17-14(10)12/h1,3-5,7-8,16H,6,9H2,(H,18,19)
InChIKeySIZFSHYFWNUVBK-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.16
Rot. Bonds4

About N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide

N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide (PubChem CID 116784396) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide
PubChem CID116784396
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC NameN-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C14H12BrN3O/c1-2-6-16-9-13(19)18-12-5-3-4-10-7-11(15)8-17-14(10)12/h1,3-5,7-8,16H,6,9H2,(H,18,19)
InChIKeySIZFSHYFWNUVBK-UHFFFAOYSA-N
XLogP2.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide (CID 116784396) is N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1cccc2cc(Br)cnc12.
What is the InChIKey of N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide?
The InChIKey is SIZFSHYFWNUVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-2-6-16-9-13(19)18-12-5-3-4-10-7-11(15)8-17-14(10)12/h1,3-5,7-8,16H,6,9H2,(H,18,19).
What are the key properties of N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide?
N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide has a molecular weight of 318.17 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 116784396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).