2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile

C10H7FN2O — CID 82884350

IUPAC2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile
SMILESCc1cc(C(C#N)N=C=O)ccc1F
InChIInChI=1S/C10H7FN2O/c1-7-4-8(2-3-9(7)11)10(5-12)13-6-14/h2-4,10H,1H3
InChIKeyZANKZGKUBNXSPN-UHFFFAOYSA-N
MW190.18 g/mol
LogP2.03
Rot. Bonds2

About 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile

2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile (PubChem CID 82884350) has the molecular formula C10H7FN2O and a molecular weight of 190.18 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile
PubChem CID82884350
Molecular FormulaC10H7FN2O
Molecular Weight190.18 g/mol
Exact Mass190.05
IUPAC Name2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile
SMILESCc1cc(C(C#N)N=C=O)ccc1F
InChIInChI=1S/C10H7FN2O/c1-7-4-8(2-3-9(7)11)10(5-12)13-6-14/h2-4,10H,1H3
InChIKeyZANKZGKUBNXSPN-UHFFFAOYSA-N
XLogP2.03
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile (CID 82884350) is 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile is Cc1cc(C(C#N)N=C=O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile?
The InChIKey is ZANKZGKUBNXSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O/c1-7-4-8(2-3-9(7)11)10(5-12)13-6-14/h2-4,10H,1H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile?
2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile has a molecular weight of 190.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile is sourced from PubChem (CID 82884350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).