1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene

C8H5FN2O3 — CID 171030435

IUPAC1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene
SMILESCc1ccc(F)c([N+](=O)[O-])c1N=C=O
InChIInChI=1S/C8H5FN2O3/c1-5-2-3-6(9)8(11(13)14)7(5)10-4-12/h2-3H,1H3
InChIKeySJMLCBOAAVFSKD-UHFFFAOYSA-N
MW196.14 g/mol
LogP2.01
Rot. Bonds2

About 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene

1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene (PubChem CID 171030435) has the molecular formula C8H5FN2O3 and a molecular weight of 196.14 g/mol. Its IUPAC name is 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene
PubChem CID171030435
Molecular FormulaC8H5FN2O3
Molecular Weight196.14 g/mol
Exact Mass196.03
IUPAC Name1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene
SMILESCc1ccc(F)c([N+](=O)[O-])c1N=C=O
InChIInChI=1S/C8H5FN2O3/c1-5-2-3-6(9)8(11(13)14)7(5)10-4-12/h2-3H,1H3
InChIKeySJMLCBOAAVFSKD-UHFFFAOYSA-N
XLogP2.01
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
CID 169355686
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
3-fluoro-N,6-dimethyl-2-nitroaniline
CID 130936724
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-chloro-4-isocyanato-2-methyl-3-nitrobenzene
CID 171030200
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
5-chloro-1-fluoro-2-isocyanato-3-methylbenzene
CID 54334520
1-iodo-2-isocyanato-3-methyl-5-nitrobenzene
CID 169353319
2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
CID 135743532
1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
CID 171030197
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene?
The IUPAC name of 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene (CID 171030435) is 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene is Cc1ccc(F)c([N+](=O)[O-])c1N=C=O.
What is the InChIKey of 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene?
The InChIKey is SJMLCBOAAVFSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O3/c1-5-2-3-6(9)8(11(13)14)7(5)10-4-12/h2-3H,1H3.
What are the key properties of 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene?
1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene has a molecular weight of 196.14 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene is sourced from PubChem (CID 171030435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).