2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile

C9H7FN2O3 — CID 117299777

IUPAC2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
SMILESCOc1c(F)cc([N+](=O)[O-])cc1CC#N
InChIInChI=1S/C9H7FN2O3/c1-15-9-6(2-3-11)4-7(12(13)14)5-8(9)10/h4-5H,2H2,1H3
InChIKeyGALFBOLKIUBLPC-UHFFFAOYSA-N
MW210.16 g/mol
LogP1.81
Rot. Bonds3

About 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile

2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile (PubChem CID 117299777) has the molecular formula C9H7FN2O3 and a molecular weight of 210.16 g/mol. Its IUPAC name is 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
PubChem CID117299777
Molecular FormulaC9H7FN2O3
Molecular Weight210.16 g/mol
Exact Mass210.04
IUPAC Name2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
SMILESCOc1c(F)cc([N+](=O)[O-])cc1CC#N
InChIInChI=1S/C9H7FN2O3/c1-15-9-6(2-3-11)4-7(12(13)14)5-8(9)10/h4-5H,2H2,1H3
InChIKeyGALFBOLKIUBLPC-UHFFFAOYSA-N
XLogP1.81
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
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

1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
O-[(3-fluoro-2-methoxy-5-nitrophenyl)methyl]hydroxylamine
CID 117307657
1-(3-fluoro-2-methoxy-5-nitrophenyl)propan-2-ol
CID 117329841
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
CID 88905077
CID 88905077
2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile
CID 117406669
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(3-fluoro-2-methoxy-5-nitrophenyl)-2-methylpropan-1-ol
CID 117359252

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile?
The IUPAC name of 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile (CID 117299777) is 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile is COc1c(F)cc([N+](=O)[O-])cc1CC#N.
What is the InChIKey of 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile?
The InChIKey is GALFBOLKIUBLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O3/c1-15-9-6(2-3-11)4-7(12(13)14)5-8(9)10/h4-5H,2H2,1H3.
What are the key properties of 2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile?
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile has a molecular weight of 210.16 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-fluoro-2-methoxy-5-nitrophenyl)acetonitrile is sourced from PubChem (CID 117299777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).