7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline

C16H17BrN2O — CID 154879817

IUPAC7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline
SMILESBrc1cc2ncccc2cc1OCC1CN1CC1CC1
InChIInChI=1S/C16H17BrN2O/c17-14-7-15-12(2-1-5-18-15)6-16(14)20-10-13-9-19(13)8-11-3-4-11/h1-2,5-7,11,13H,3-4,8-10H2
InChIKeyIYFIMNJHARGQBC-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.47
Rot. Bonds5

About 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline

7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline (PubChem CID 154879817) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline.

Molecular Properties

Compound Name7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline
PubChem CID154879817
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline
SMILESBrc1cc2ncccc2cc1OCC1CN1CC1CC1
InChIInChI=1S/C16H17BrN2O/c17-14-7-15-12(2-1-5-18-15)6-16(14)20-10-13-9-19(13)8-11-3-4-11/h1-2,5-7,11,13H,3-4,8-10H2
InChIKeyIYFIMNJHARGQBC-UHFFFAOYSA-N
XLogP3.47
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline?
The IUPAC name of 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline (CID 154879817) is 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline.
What is the SMILES notation for 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline?
The canonical SMILES for 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline is Brc1cc2ncccc2cc1OCC1CN1CC1CC1.
What is the InChIKey of 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline?
The InChIKey is IYFIMNJHARGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-14-7-15-12(2-1-5-18-15)6-16(14)20-10-13-9-19(13)8-11-3-4-11/h1-2,5-7,11,13H,3-4,8-10H2.
What are the key properties of 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline?
7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline has a molecular weight of 333.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]quinoline is sourced from PubChem (CID 154879817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).