7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H16BrNO3 — CID 77070180

IUPAC7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3/c17-11-4-1-10(2-5-11)3-8-15(19)18-12-6-7-14(18)13(9-12)16(20)21/h1-5,8,12-14H,6-7,9H2,(H,20,21)
InChIKeyZHEUKIJALSTDMF-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.93
Rot. Bonds3

About 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 77070180) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID77070180
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3/c17-11-4-1-10(2-5-11)3-8-15(19)18-12-6-7-14(18)13(9-12)16(20)21/h1-5,8,12-14H,6-7,9H2,(H,20,21)
InChIKeyZHEUKIJALSTDMF-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 77070180) is 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2C(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZHEUKIJALSTDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-11-4-1-10(2-5-11)3-8-15(19)18-12-6-7-14(18)13(9-12)16(20)21/h1-5,8,12-14H,6-7,9H2,(H,20,21).
What are the key properties of 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 350.21 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 77070180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).