4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile

C15H18N2O — CID 101116784

IUPAC4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/C[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C15H18N2O/c16-9-12-5-7-13(8-6-12)10-17-11-14-3-1-2-4-15(14)18/h5-8,10,14-15,18H,1-4,11H2/b17-10+/t14-,15+/m1/s1
InChIKeyDQPWOAODYMFAAP-BIJYSIMDSA-N
MW242.32 g/mol
LogP2.53
Rot. Bonds3

About 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile

4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile (PubChem CID 101116784) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile
PubChem CID101116784
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/C[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C15H18N2O/c16-9-12-5-7-13(8-6-12)10-17-11-14-3-1-2-4-15(14)18/h5-8,10,14-15,18H,1-4,11H2/b17-10+/t14-,15+/m1/s1
InChIKeyDQPWOAODYMFAAP-BIJYSIMDSA-N
XLogP2.53
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile?
The IUPAC name of 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile (CID 101116784) is 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile.
What is the SMILES notation for 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile?
The canonical SMILES for 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile is N#Cc1ccc(/C=N/C[C@H]2CCCC[C@@H]2O)cc1.
What is the InChIKey of 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile?
The InChIKey is DQPWOAODYMFAAP-BIJYSIMDSA-N. The full InChI is InChI=1S/C15H18N2O/c16-9-12-5-7-13(8-6-12)10-17-11-14-3-1-2-4-15(14)18/h5-8,10,14-15,18H,1-4,11H2/b17-10+/t14-,15+/m1/s1.
What are the key properties of 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile?
4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-hydroxycyclohexyl]methyliminomethyl]benzonitrile is sourced from PubChem (CID 101116784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).