4-[(R)-chloro(isocyanato)methyl]benzonitrile

C9H5ClN2O — CID 124674662

IUPAC4-[(R)-chloro(isocyanato)methyl]benzonitrile
SMILESN#Cc1ccc([C@@H](Cl)N=C=O)cc1
InChIInChI=1S/C9H5ClN2O/c10-9(12-6-13)8-3-1-7(5-11)2-4-8/h1-4,9H/t9-/m0/s1
InChIKeyWKXXNFOVUNAVTH-VIFPVBQESA-N
MW192.60 g/mol
LogP2.13
Rot. Bonds2

About 4-[(R)-chloro(isocyanato)methyl]benzonitrile

4-[(R)-chloro(isocyanato)methyl]benzonitrile (PubChem CID 124674662) has the molecular formula C9H5ClN2O and a molecular weight of 192.60 g/mol. Its IUPAC name is 4-[(R)-chloro(isocyanato)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(R)-chloro(isocyanato)methyl]benzonitrile
PubChem CID124674662
Molecular FormulaC9H5ClN2O
Molecular Weight192.60 g/mol
Exact Mass192.01
IUPAC Name4-[(R)-chloro(isocyanato)methyl]benzonitrile
SMILESN#Cc1ccc([C@@H](Cl)N=C=O)cc1
InChIInChI=1S/C9H5ClN2O/c10-9(12-6-13)8-3-1-7(5-11)2-4-8/h1-4,9H/t9-/m0/s1
InChIKeyWKXXNFOVUNAVTH-VIFPVBQESA-N
XLogP2.13
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[(R)-chloro(isocyanato)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[chloro(nitroso)methyl]benzonitrile
CID 90812948
4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile
CID 151354875
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[azido-(4-cyanophenyl)methyl]benzonitrile
CID 54770655
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-(1-aminoethyl)benzonitrile
CID 11544790

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-chloro(isocyanato)methyl]benzonitrile?
The IUPAC name of 4-[(R)-chloro(isocyanato)methyl]benzonitrile (CID 124674662) is 4-[(R)-chloro(isocyanato)methyl]benzonitrile.
What is the SMILES notation for 4-[(R)-chloro(isocyanato)methyl]benzonitrile?
The canonical SMILES for 4-[(R)-chloro(isocyanato)methyl]benzonitrile is N#Cc1ccc([C@@H](Cl)N=C=O)cc1.
What is the InChIKey of 4-[(R)-chloro(isocyanato)methyl]benzonitrile?
The InChIKey is WKXXNFOVUNAVTH-VIFPVBQESA-N. The full InChI is InChI=1S/C9H5ClN2O/c10-9(12-6-13)8-3-1-7(5-11)2-4-8/h1-4,9H/t9-/m0/s1.
What are the key properties of 4-[(R)-chloro(isocyanato)methyl]benzonitrile?
4-[(R)-chloro(isocyanato)methyl]benzonitrile has a molecular weight of 192.60 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-chloro(isocyanato)methyl]benzonitrile is sourced from PubChem (CID 124674662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).