2-(3-methyl-2-nitrophenoxy)acetonitrile

C9H8N2O3 — CID 60772568

IUPAC2-(3-methyl-2-nitrophenoxy)acetonitrile
SMILESCc1cccc(OCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-7-3-2-4-8(14-6-5-10)9(7)11(12)13/h2-4H,6H2,1H3
InChIKeyKJOPQWSBCFHYNH-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.81
Rot. Bonds3

About 2-(3-methyl-2-nitrophenoxy)acetonitrile

2-(3-methyl-2-nitrophenoxy)acetonitrile (PubChem CID 60772568) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(3-methyl-2-nitrophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-2-nitrophenoxy)acetonitrile
PubChem CID60772568
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-(3-methyl-2-nitrophenoxy)acetonitrile
SMILESCc1cccc(OCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-7-3-2-4-8(14-6-5-10)9(7)11(12)13/h2-4H,6H2,1H3
InChIKeyKJOPQWSBCFHYNH-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'}

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Related Compounds

1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile
CID 54524134
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
4-(3-methyl-2-nitrophenoxy)but-2-en-1-amine
CID 77110817
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-nitrophenoxy)acetonitrile?
The IUPAC name of 2-(3-methyl-2-nitrophenoxy)acetonitrile (CID 60772568) is 2-(3-methyl-2-nitrophenoxy)acetonitrile.
What is the SMILES notation for 2-(3-methyl-2-nitrophenoxy)acetonitrile?
The canonical SMILES for 2-(3-methyl-2-nitrophenoxy)acetonitrile is Cc1cccc(OCC#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2-nitrophenoxy)acetonitrile?
The InChIKey is KJOPQWSBCFHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-7-3-2-4-8(14-6-5-10)9(7)11(12)13/h2-4H,6H2,1H3.
What are the key properties of 2-(3-methyl-2-nitrophenoxy)acetonitrile?
2-(3-methyl-2-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-(3-methyl-2-nitrophenoxy)acetonitrile is sourced from PubChem (CID 60772568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).