2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride

C14H18ClN3O3 — CID 134086456

IUPAC2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(C#N)CN1CCOCC1.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-11-2-3-13(17(18)19)8-14(11)12(9-15)10-16-4-6-20-7-5-16;/h2-3,8,12H,4-7,10H2,1H3;1H
InChIKeyHYADYQKUKUAJIP-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.26
Rot. Bonds4

About 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride

2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride (PubChem CID 134086456) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride
PubChem CID134086456
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(C#N)CN1CCOCC1.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-11-2-3-13(17(18)19)8-14(11)12(9-15)10-16-4-6-20-7-5-16;/h2-3,8,12H,4-7,10H2,1H3;1H
InChIKeyHYADYQKUKUAJIP-UHFFFAOYSA-N
XLogP2.26
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride?
The IUPAC name of 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride (CID 134086456) is 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride.
What is the SMILES notation for 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride?
The canonical SMILES for 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride is Cc1ccc([N+](=O)[O-])cc1C(C#N)CN1CCOCC1.Cl.
What is the InChIKey of 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride?
The InChIKey is HYADYQKUKUAJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c1-11-2-3-13(17(18)19)8-14(11)12(9-15)10-16-4-6-20-7-5-16;/h2-3,8,12H,4-7,10H2,1H3;1H.
What are the key properties of 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride?
2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride is sourced from PubChem (CID 134086456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).