2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile

C12H14N2O4 — CID 59598723

IUPAC2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
SMILESCOc1cc(C(C)C)c(OCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-8(2)9-6-12(17-3)10(14(15)16)7-11(9)18-5-4-13/h6-8H,5H2,1-3H3
InChIKeyWAPGWFHIBZTHSB-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.63
Rot. Bonds5

About 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile

2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile (PubChem CID 59598723) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
PubChem CID59598723
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
SMILESCOc1cc(C(C)C)c(OCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-8(2)9-6-12(17-3)10(14(15)16)7-11(9)18-5-4-13/h6-8H,5H2,1-3H3
InChIKeyWAPGWFHIBZTHSB-UHFFFAOYSA-N
XLogP2.63
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.63
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'}

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Related Compounds

2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile?
The IUPAC name of 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile (CID 59598723) is 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile?
The canonical SMILES for 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile is COc1cc(C(C)C)c(OCC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile?
The InChIKey is WAPGWFHIBZTHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(2)9-6-12(17-3)10(14(15)16)7-11(9)18-5-4-13/h6-8H,5H2,1-3H3.
What are the key properties of 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile?
2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile has a molecular weight of 250.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile is sourced from PubChem (CID 59598723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).