(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C14H12BrNO2 — CID 166757130

IUPAC(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C(C#Cc3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C14H12BrNO2/c15-10-4-1-9(2-5-10)3-6-11-12-7-16(14(17)18)8-13(11)12/h1-2,4-5,11-13H,7-8H2,(H,17,18)/t11?,12-,13+
InChIKeyFACKNAQXMGFUJM-YHWZYXNKSA-N
MW306.16 g/mol
LogP2.66
Rot. Bonds

About (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 166757130) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID166757130
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C(C#Cc3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C14H12BrNO2/c15-10-4-1-9(2-5-10)3-6-11-12-7-16(14(17)18)8-13(11)12/h1-2,4-5,11-13H,7-8H2,(H,17,18)/t11?,12-,13+
InChIKeyFACKNAQXMGFUJM-YHWZYXNKSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 166757130) is (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)N1C[C@@H]2C(C#Cc3ccc(Br)cc3)[C@@H]2C1.
What is the InChIKey of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is FACKNAQXMGFUJM-YHWZYXNKSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-10-4-1-9(2-5-10)3-6-11-12-7-16(14(17)18)8-13(11)12/h1-2,4-5,11-13H,7-8H2,(H,17,18)/t11?,12-,13+.
What are the key properties of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 306.16 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 166757130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).