trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile

C11H11ClNP — CID 143618098

IUPACtrans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile
SMILESC[C@@H]1C[C@@]1(C#N)c1ccc(Cl)c(P)c1
InChIInChI=1S/C11H11ClNP/c1-7-5-11(7,6-13)8-2-3-9(12)10(14)4-8/h2-4,7H,5,14H2,1H3/t7-,11+/m1/s1
InChIKeyXBCOEZRNUGINRP-HQJQHLMTSA-N
MW223.64 g/mol
LogP2.64
Rot. Bonds1

About trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile

trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile (PubChem CID 143618098) has the molecular formula C11H11ClNP and a molecular weight of 223.64 g/mol. Its IUPAC name is trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile
PubChem CID143618098
Molecular FormulaC11H11ClNP
Molecular Weight223.64 g/mol
Exact Mass223.03
IUPAC Nametrans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile
SMILESC[C@@H]1C[C@@]1(C#N)c1ccc(Cl)c(P)c1
InChIInChI=1S/C11H11ClNP/c1-7-5-11(7,6-13)8-2-3-9(12)10(14)4-8/h2-4,7H,5,14H2,1H3/t7-,11+/m1/s1
InChIKeyXBCOEZRNUGINRP-HQJQHLMTSA-N
XLogP2.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.64
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile (CID 143618098) is trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile is C[C@@H]1C[C@@]1(C#N)c1ccc(Cl)c(P)c1.
What is the InChIKey of trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile?
The InChIKey is XBCOEZRNUGINRP-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H11ClNP/c1-7-5-11(7,6-13)8-2-3-9(12)10(14)4-8/h2-4,7H,5,14H2,1H3/t7-,11+/m1/s1.
What are the key properties of trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile?
trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile has a molecular weight of 223.64 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 143618098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).