1-fluoro-5-isocyano-4-methoxy-2-methylbenzene

C9H8FNO — CID 20785387

IUPAC1-fluoro-5-isocyano-4-methoxy-2-methylbenzene
SMILES[C-]#[N+]c1cc(F)c(C)cc1OC
InChIInChI=1S/C9H8FNO/c1-6-4-9(12-3)8(11-2)5-7(6)10/h4-5H,1,3H3
InChIKeyILWNESMMUMIQQB-UHFFFAOYSA-N
MW165.17 g/mol
LogP2.69
Rot. Bonds1

About 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene

1-fluoro-5-isocyano-4-methoxy-2-methylbenzene (PubChem CID 20785387) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-fluoro-5-isocyano-4-methoxy-2-methylbenzene
PubChem CID20785387
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name1-fluoro-5-isocyano-4-methoxy-2-methylbenzene
SMILES[C-]#[N+]c1cc(F)c(C)cc1OC
InChIInChI=1S/C9H8FNO/c1-6-4-9(12-3)8(11-2)5-7(6)10/h4-5H,1,3H3
InChIKeyILWNESMMUMIQQB-UHFFFAOYSA-N
XLogP2.69
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-isocyano-4,5-dimethoxy-2-methylbenzene
CID 58999561
1-bromo-5-fluoro-2-methoxy-4-methylbenzene
CID 57022351
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656
1-fluoro-5-methoxy-4-(2-methoxyethoxy)-2-methylbenzene
CID 20785388
2-(5-fluoro-2-methoxy-4-methylphenyl)acetic acid
CID 84668061
2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
CID 66524021
1-fluoro-4-isocyano-2-methoxybenzene
CID 123183250
N-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]hydroxylamine
CID 117280159
2-(5-fluoro-2-methoxy-4-methylphenoxy)ethanol
CID 70838034
4-fluoro-2-methoxy-5-methylbenzaldehyde
CID 54566251

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene?
The IUPAC name of 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene (CID 20785387) is 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene is [C-]#[N+]c1cc(F)c(C)cc1OC.
What is the InChIKey of 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene?
The InChIKey is ILWNESMMUMIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c1-6-4-9(12-3)8(11-2)5-7(6)10/h4-5H,1,3H3.
What are the key properties of 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene?
1-fluoro-5-isocyano-4-methoxy-2-methylbenzene has a molecular weight of 165.17 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-isocyano-4-methoxy-2-methylbenzene is sourced from PubChem (CID 20785387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).