1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile

C14H13NO — CID 125472369

IUPAC1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
SMILESC#C[C@@](O)(c1ccc(C)cc1)C1(C#N)CC1
InChIInChI=1S/C14H13NO/c1-3-14(16,13(10-15)8-9-13)12-6-4-11(2)5-7-12/h1,4-7,16H,8-9H2,2H3/t14-/m1/s1
InChIKeyVVACGKMVZGSQFM-CQSZACIVSA-N
MW211.26 g/mol
LogP2.12
Rot. Bonds2

About 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile

1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile (PubChem CID 125472369) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
PubChem CID125472369
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
SMILESC#C[C@@](O)(c1ccc(C)cc1)C1(C#N)CC1
InChIInChI=1S/C14H13NO/c1-3-14(16,13(10-15)8-9-13)12-6-4-11(2)5-7-12/h1,4-7,16H,8-9H2,2H3/t14-/m1/s1
InChIKeyVVACGKMVZGSQFM-CQSZACIVSA-N
XLogP2.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile (CID 125472369) is 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile is C#C[C@@](O)(c1ccc(C)cc1)C1(C#N)CC1.
What is the InChIKey of 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile?
The InChIKey is VVACGKMVZGSQFM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13NO/c1-3-14(16,13(10-15)8-9-13)12-6-4-11(2)5-7-12/h1,4-7,16H,8-9H2,2H3/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile?
1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 125472369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).