(1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile

C12H11Cl2NO — CID 130325412

IUPAC(1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile
SMILESC[C@@H]1[C@H](CO)[C@@]1(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO/c1-7-9(5-16)12(7,6-15)8-2-3-10(13)11(14)4-8/h2-4,7,9,16H,5H2,1H3/t7-,9+,12-/m1/s1
InChIKeyLTVQCZCQELQBTQ-VFWDIBGWSA-N
MW256.13 g/mol
LogP3.01
Rot. Bonds2

About (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile

(1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile (PubChem CID 130325412) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile
PubChem CID130325412
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name(1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile
SMILESC[C@@H]1[C@H](CO)[C@@]1(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO/c1-7-9(5-16)12(7,6-15)8-2-3-10(13)11(14)4-8/h2-4,7,9,16H,5H2,1H3/t7-,9+,12-/m1/s1
InChIKeyLTVQCZCQELQBTQ-VFWDIBGWSA-N
XLogP3.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile (CID 130325412) is (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile is C[C@@H]1[C@H](CO)[C@@]1(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile?
The InChIKey is LTVQCZCQELQBTQ-VFWDIBGWSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c1-7-9(5-16)12(7,6-15)8-2-3-10(13)11(14)4-8/h2-4,7,9,16H,5H2,1H3/t7-,9+,12-/m1/s1.
What are the key properties of (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile?
(1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile has a molecular weight of 256.13 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 130325412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).