2-(2-methyl-5-nitrophenoxy)acetonitrile

C9H8N2O3 — CID 60779222

IUPAC2-(2-methyl-5-nitrophenoxy)acetonitrile
SMILESCc1ccc([N+](=O)[O-])cc1OCC#N
InChIInChI=1S/C9H8N2O3/c1-7-2-3-8(11(12)13)6-9(7)14-5-4-10/h2-3,6H,5H2,1H3
InChIKeyZGGDJQAQZNZEQD-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.81
Rot. Bonds3

About 2-(2-methyl-5-nitrophenoxy)acetonitrile

2-(2-methyl-5-nitrophenoxy)acetonitrile (PubChem CID 60779222) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenoxy)acetonitrile
PubChem CID60779222
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-(2-methyl-5-nitrophenoxy)acetonitrile
SMILESCc1ccc([N+](=O)[O-])cc1OCC#N
InChIInChI=1S/C9H8N2O3/c1-7-2-3-8(11(12)13)6-9(7)14-5-4-10/h2-3,6H,5H2,1H3
InChIKeyZGGDJQAQZNZEQD-UHFFFAOYSA-N
XLogP1.81
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.81
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'}

Analyze 2-(2-methyl-5-nitrophenoxy)acetonitrile 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

2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980
trimethyl-[2-[(2-methyl-5-nitrophenoxy)methoxy]ethyl]silane
CID 173236661
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenoxy)acetonitrile?
The IUPAC name of 2-(2-methyl-5-nitrophenoxy)acetonitrile (CID 60779222) is 2-(2-methyl-5-nitrophenoxy)acetonitrile.
What is the SMILES notation for 2-(2-methyl-5-nitrophenoxy)acetonitrile?
The canonical SMILES for 2-(2-methyl-5-nitrophenoxy)acetonitrile is Cc1ccc([N+](=O)[O-])cc1OCC#N.
What is the InChIKey of 2-(2-methyl-5-nitrophenoxy)acetonitrile?
The InChIKey is ZGGDJQAQZNZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-7-2-3-8(11(12)13)6-9(7)14-5-4-10/h2-3,6H,5H2,1H3.
What are the key properties of 2-(2-methyl-5-nitrophenoxy)acetonitrile?
2-(2-methyl-5-nitrophenoxy)acetonitrile has a molecular weight of 192.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenoxy)acetonitrile is sourced from PubChem (CID 60779222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).