2-methyl-3-(3-nitrophenoxy)propanenitrile

C10H10N2O3 — CID 66524974

IUPAC2-methyl-3-(3-nitrophenoxy)propanenitrile
SMILESCC(C#N)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O3/c1-8(6-11)7-15-10-4-2-3-9(5-10)12(13)14/h2-5,8H,7H2,1H3
InChIKeyLJPKUNICFOXEOC-UHFFFAOYSA-N
MW206.20 g/mol
LogP2.13
Rot. Bonds4

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

2-methyl-3-(3-nitrophenoxy)propanenitrile (PubChem CID 66524974) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-methyl-3-(3-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(3-nitrophenoxy)propanenitrile
PubChem CID66524974
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name2-methyl-3-(3-nitrophenoxy)propanenitrile
SMILESCC(C#N)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O3/c1-8(6-11)7-15-10-4-2-3-9(5-10)12(13)14/h2-5,8H,7H2,1H3
InChIKeyLJPKUNICFOXEOC-UHFFFAOYSA-N
XLogP2.13
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 52.13
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-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
CID 67174257
3-(3-aminophenoxy)-2-methylpropanenitrile
CID 61036010
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
CID 65011553
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-nitrophenoxy)propanenitrile?
The IUPAC name of 2-methyl-3-(3-nitrophenoxy)propanenitrile (CID 66524974) is 2-methyl-3-(3-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-methyl-3-(3-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-methyl-3-(3-nitrophenoxy)propanenitrile is CC(C#N)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-(3-nitrophenoxy)propanenitrile?
The InChIKey is LJPKUNICFOXEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-8(6-11)7-15-10-4-2-3-9(5-10)12(13)14/h2-5,8H,7H2,1H3.
What are the key properties of 2-methyl-3-(3-nitrophenoxy)propanenitrile?
2-methyl-3-(3-nitrophenoxy)propanenitrile has a molecular weight of 206.20 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-nitrophenoxy)propanenitrile is sourced from PubChem (CID 66524974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).