trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile

C15H13NO — CID 118549121

IUPACtrans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccc3ccccc3c2)C[C@@H]1CO
InChIInChI=1S/C15H13NO/c16-10-15(8-14(15)9-17)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,14,17H,8-9H2/t14-,15-/m1/s1
InChIKeyYAOFZMVNNNMQQK-HUUCEWRRSA-N
MW223.28 g/mol
LogP2.61
Rot. Bonds2

About trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile

trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile (PubChem CID 118549121) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile
PubChem CID118549121
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Nametrans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccc3ccccc3c2)C[C@@H]1CO
InChIInChI=1S/C15H13NO/c16-10-15(8-14(15)9-17)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,14,17H,8-9H2/t14-,15-/m1/s1
InChIKeyYAOFZMVNNNMQQK-HUUCEWRRSA-N
XLogP2.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile
CID 58725201
cis-(1S,2R)-1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 68944629
2-[(1R,2S)-2-hydroxy-2-naphthalen-2-ylcyclopentyl]acetonitrile
CID 154715400
4-naphthalen-2-ylpiperidine-4-carbonitrile;hydrochloride
CID 67559449
trans-(1S,2S)-N,N,2-trimethyl-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 102346585
1-phenyl-2-(phenylsulfanylmethyl)cyclopropane-1-carbonitrile
CID 15920974
N,N-dimethyl-1-[(2R)-2-methyl-1-naphthalen-2-ylcyclopropyl]methanamine
CID 130346820
2-methyl-2-naphthalen-2-ylcyclobutane-1-carbonitrile
CID 172635798
[(1R,5R)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 59180268
2,4,4-trimethyl-1-naphthalen-2-ylcyclopentan-1-ol
CID 106663884
1-(3-aminophenyl)-2-ethylcyclopropane-1-carbonitrile
CID 103193954
trans-(1S,3S)-2-methyl-2-naphthalen-2-ylcyclopentane-1,3-diol
CID 175100911

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile (CID 118549121) is trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile is N#C[C@@]1(c2ccc3ccccc3c2)C[C@@H]1CO.
What is the InChIKey of trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile?
The InChIKey is YAOFZMVNNNMQQK-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H13NO/c16-10-15(8-14(15)9-17)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,14,17H,8-9H2/t14-,15-/m1/s1.
What are the key properties of trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile?
trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile is sourced from PubChem (CID 118549121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).