(1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile

C14H12BrN — CID 98514546

IUPAC(1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile
SMILESN#C[C@@H]1[C@H]2C[C@H]3[C@@H]1[C@@H]3[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN/c15-8-3-1-7(2-4-8)12-9-5-10-13(14(10)12)11(9)6-16/h1-4,9-14H,5H2/t9-,10+,11-,12+,13+,14+/m1/s1
InChIKeyCNVRHLPCLSZXRL-QUGYJXMDSA-N
MW274.16 g/mol
LogP3.57
Rot. Bonds1

About (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile

(1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile (PubChem CID 98514546) has the molecular formula C14H12BrN and a molecular weight of 274.16 g/mol. Its IUPAC name is (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile
PubChem CID98514546
Molecular FormulaC14H12BrN
Molecular Weight274.16 g/mol
Exact Mass273.02
IUPAC Name(1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile
SMILESN#C[C@@H]1[C@H]2C[C@H]3[C@@H]1[C@@H]3[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN/c15-8-3-1-7(2-4-8)12-9-5-10-13(14(10)12)11(9)6-16/h1-4,9-14H,5H2/t9-,10+,11-,12+,13+,14+/m1/s1
InChIKeyCNVRHLPCLSZXRL-QUGYJXMDSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile?
The IUPAC name of (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile (CID 98514546) is (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile.
What is the SMILES notation for (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile?
The canonical SMILES for (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile is N#C[C@@H]1[C@H]2C[C@H]3[C@@H]1[C@@H]3[C@H]2c1ccc(Br)cc1.
What is the InChIKey of (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile?
The InChIKey is CNVRHLPCLSZXRL-QUGYJXMDSA-N. The full InChI is InChI=1S/C14H12BrN/c15-8-3-1-7(2-4-8)12-9-5-10-13(14(10)12)11(9)6-16/h1-4,9-14H,5H2/t9-,10+,11-,12+,13+,14+/m1/s1.
What are the key properties of (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile?
(1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile has a molecular weight of 274.16 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile is sourced from PubChem (CID 98514546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).