2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile

C15H16BrNO — CID 113383682

IUPAC2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(C(O)c2cccc(Br)c2)CC2CCC1C2
InChIInChI=1S/C15H16BrNO/c16-13-3-1-2-11(7-13)14(18)15(9-17)8-10-4-5-12(15)6-10/h1-3,7,10,12,14,18H,4-6,8H2
InChIKeyWGYUIBGFGPMVPP-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.81
Rot. Bonds2

About 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile

2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 113383682) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID113383682
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(C(O)c2cccc(Br)c2)CC2CCC1C2
InChIInChI=1S/C15H16BrNO/c16-13-3-1-2-11(7-13)14(18)15(9-17)8-10-4-5-12(15)6-10/h1-3,7,10,12,14,18H,4-6,8H2
InChIKeyWGYUIBGFGPMVPP-UHFFFAOYSA-N
XLogP3.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile (CID 113383682) is 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(C(O)c2cccc(Br)c2)CC2CCC1C2.
What is the InChIKey of 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is WGYUIBGFGPMVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c16-13-3-1-2-11(7-13)14(18)15(9-17)8-10-4-5-12(15)6-10/h1-3,7,10,12,14,18H,4-6,8H2.
What are the key properties of 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 306.20 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 113383682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).