(1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile

C16H16ClNO — CID 134990737

IUPAC(1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#CC1(Cl)C[C@H]2C=C[C@@H]1C2COCc1ccccc1
InChIInChI=1S/C16H16ClNO/c17-16(11-18)8-13-6-7-15(16)14(13)10-19-9-12-4-2-1-3-5-12/h1-7,13-15H,8-10H2/t13-,14?,15-,16?/m1/s1
InChIKeyIYRIDYXKPLZEAH-YHNBSYBMSA-N
MW273.76 g/mol
LogP3.53
Rot. Bonds4

About (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 134990737) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID134990737
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name(1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#CC1(Cl)C[C@H]2C=C[C@@H]1C2COCc1ccccc1
InChIInChI=1S/C16H16ClNO/c17-16(11-18)8-13-6-7-15(16)14(13)10-19-9-12-4-2-1-3-5-12/h1-7,13-15H,8-10H2/t13-,14?,15-,16?/m1/s1
InChIKeyIYRIDYXKPLZEAH-YHNBSYBMSA-N
XLogP3.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-1-(4-chlorophenyl)-2-(phenylmethoxymethyl)cyclopropane-1-carbonitrile
CID 71526849
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
4-hydroxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran-3-carbonitrile;platinum
CID 163382703
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426
1-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
CID 97033912
(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene
CID 134848502
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
CID 10994244

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 134990737) is (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile is N#CC1(Cl)C[C@H]2C=C[C@@H]1C2COCc1ccccc1.
What is the InChIKey of (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is IYRIDYXKPLZEAH-YHNBSYBMSA-N. The full InChI is InChI=1S/C16H16ClNO/c17-16(11-18)8-13-6-7-15(16)14(13)10-19-9-12-4-2-1-3-5-12/h1-7,13-15H,8-10H2/t13-,14?,15-,16?/m1/s1.
What are the key properties of (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 273.76 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-chloro-7-(phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 134990737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).