2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile

C12H12Cl2N2 — CID 131461933

IUPAC2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Cl)c1[C@H](N)C1CCC1
InChIInChI=1S/C12H12Cl2N2/c13-9-4-8(6-15)11(10(14)5-9)12(16)7-2-1-3-7/h4-5,7,12H,1-3,16H2/t12-/m1/s1
InChIKeyUJWGFMGVLDROCJ-GFCCVEGCSA-N
MW255.15 g/mol
LogP3.66
Rot. Bonds2

About 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile

2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile (PubChem CID 131461933) has the molecular formula C12H12Cl2N2 and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile.

Molecular Properties

Compound Name2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile
PubChem CID131461933
Molecular FormulaC12H12Cl2N2
Molecular Weight255.15 g/mol
Exact Mass254.04
IUPAC Name2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Cl)c1[C@H](N)C1CCC1
InChIInChI=1S/C12H12Cl2N2/c13-9-4-8(6-15)11(10(14)5-9)12(16)7-2-1-3-7/h4-5,7,12H,1-3,16H2/t12-/m1/s1
InChIKeyUJWGFMGVLDROCJ-GFCCVEGCSA-N
XLogP3.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile?
The IUPAC name of 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile (CID 131461933) is 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile.
What is the SMILES notation for 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile?
The canonical SMILES for 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile is N#Cc1cc(Cl)cc(Cl)c1[C@H](N)C1CCC1.
What is the InChIKey of 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile?
The InChIKey is UJWGFMGVLDROCJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12Cl2N2/c13-9-4-8(6-15)11(10(14)5-9)12(16)7-2-1-3-7/h4-5,7,12H,1-3,16H2/t12-/m1/s1.
What are the key properties of 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile?
2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile has a molecular weight of 255.15 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(cyclobutyl)methyl]-3,5-dichlorobenzonitrile is sourced from PubChem (CID 131461933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).