1-fluoro-2-methylbenzene;isocyanic acid

C9H9FN2O2 — CID 175401975

IUPAC1-fluoro-2-methylbenzene;isocyanic acid
SMILESCc1ccccc1F.N=C=O.N=C=O
InChIInChI=1S/C7H7F.2CHNO/c1-6-4-2-3-5-7(6)8;2*2-1-3/h2-5H,1H3;2*2H
InChIKeyWAKZCSFXVPWEJC-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.94
Rot. Bonds

About 1-fluoro-2-methylbenzene;isocyanic acid

1-fluoro-2-methylbenzene;isocyanic acid (PubChem CID 175401975) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 1-fluoro-2-methylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-fluoro-2-methylbenzene;isocyanic acid
PubChem CID175401975
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name1-fluoro-2-methylbenzene;isocyanic acid
SMILESCc1ccccc1F.N=C=O.N=C=O
InChIInChI=1S/C7H7F.2CHNO/c1-6-4-2-3-5-7(6)8;2*2-1-3/h2-5H,1H3;2*2H
InChIKeyWAKZCSFXVPWEJC-UHFFFAOYSA-N
XLogP1.94
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-methylbenzene;formaldehyde
CID 143723361
acetylene;1-fluoro-2-methylbenzene
CID 175248306
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188
acetylene;ethane;1-fluoro-2-methylbenzene
CID 145259299
ethane;1-fluoro-2-methylbenzene;propane
CID 143588585
but-1-yne;1-fluoro-2-methylbenzene
CID 174807664
acetic acid;1-fluoro-2-methylbenzene;guanidine
CID 174681985
1-fluoro-2-methylbenzene;phenol
CID 159985106
isocyanic acid;1-methyl-2-propan-2-ylbenzene
CID 173083871
benzene;isocyanic acid;1-methylbiphenylene
CID 174941745
ethane;isocyanic acid;1-methylbiphenylene
CID 175304492
1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
CID 160743052

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methylbenzene;isocyanic acid?
The IUPAC name of 1-fluoro-2-methylbenzene;isocyanic acid (CID 175401975) is 1-fluoro-2-methylbenzene;isocyanic acid.
What is the SMILES notation for 1-fluoro-2-methylbenzene;isocyanic acid?
The canonical SMILES for 1-fluoro-2-methylbenzene;isocyanic acid is Cc1ccccc1F.N=C=O.N=C=O.
What is the InChIKey of 1-fluoro-2-methylbenzene;isocyanic acid?
The InChIKey is WAKZCSFXVPWEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F.2CHNO/c1-6-4-2-3-5-7(6)8;2*2-1-3/h2-5H,1H3;2*2H.
What are the key properties of 1-fluoro-2-methylbenzene;isocyanic acid?
1-fluoro-2-methylbenzene;isocyanic acid has a molecular weight of 196.18 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methylbenzene;isocyanic acid is sourced from PubChem (CID 175401975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).