5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile

C12H14N2O — CID 117290928

IUPAC5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile
SMILESCc1cc(CC2(N)CC2)cc(C#N)c1O
InChIInChI=1S/C12H14N2O/c1-8-4-9(6-12(14)2-3-12)5-10(7-13)11(8)15/h4-5,15H,2-3,6,14H2,1H3
InChIKeyNWEGDWHDRGSAFQ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.61
Rot. Bonds2

About 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile

5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile (PubChem CID 117290928) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile.

Molecular Properties

Compound Name5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile
PubChem CID117290928
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile
SMILESCc1cc(CC2(N)CC2)cc(C#N)c1O
InChIInChI=1S/C12H14N2O/c1-8-4-9(6-12(14)2-3-12)5-10(7-13)11(8)15/h4-5,15H,2-3,6,14H2,1H3
InChIKeyNWEGDWHDRGSAFQ-UHFFFAOYSA-N
XLogP1.61
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile?
The IUPAC name of 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile (CID 117290928) is 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile.
What is the SMILES notation for 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile?
The canonical SMILES for 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile is Cc1cc(CC2(N)CC2)cc(C#N)c1O.
What is the InChIKey of 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile?
The InChIKey is NWEGDWHDRGSAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-4-9(6-12(14)2-3-12)5-10(7-13)11(8)15/h4-5,15H,2-3,6,14H2,1H3.
What are the key properties of 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile?
5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile is sourced from PubChem (CID 117290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).