(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile

C16H13ClN2O3 — CID 8609486

IUPAC(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@H](C#N)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H13ClN2O3/c1-11-2-4-12(5-3-11)8-14(10-18)22-16-7-6-13(19(20)21)9-15(16)17/h2-7,9,14H,8H2,1H3/t14-/m1/s1
InChIKeyTWGOBLNMNPLDMM-CQSZACIVSA-N
MW316.74 g/mol
LogP4.07
Rot. Bonds5

About (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile

(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile (PubChem CID 8609486) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile
PubChem CID8609486
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@H](C#N)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H13ClN2O3/c1-11-2-4-12(5-3-11)8-14(10-18)22-16-7-6-13(19(20)21)9-15(16)17/h2-7,9,14H,8H2,1H3/t14-/m1/s1
InChIKeyTWGOBLNMNPLDMM-CQSZACIVSA-N
XLogP4.07
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-nitrophenoxy)butanenitrile
CID 63992757
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 8642986
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate
CID 16961700
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile (CID 8609486) is (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@H](C#N)Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile?
The InChIKey is TWGOBLNMNPLDMM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-11-2-4-12(5-3-11)8-14(10-18)22-16-7-6-13(19(20)21)9-15(16)17/h2-7,9,14H,8H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile?
(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile has a molecular weight of 316.74 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8609486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).