1-fluoro-4-(isocyanomethyl)-2-nitrobenzene

C8H5FN2O2 — CID 149135058

IUPAC1-fluoro-4-(isocyanomethyl)-2-nitrobenzene
SMILES[C-]#[N+]Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5FN2O2/c1-10-5-6-2-3-7(9)8(4-6)11(12)13/h2-4H,5H2
InChIKeyREEWHRWQTWWXMO-UHFFFAOYSA-N
MW180.14 g/mol
LogP2.15
Rot. Bonds2

About 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene

1-fluoro-4-(isocyanomethyl)-2-nitrobenzene (PubChem CID 149135058) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-4-(isocyanomethyl)-2-nitrobenzene
PubChem CID149135058
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name1-fluoro-4-(isocyanomethyl)-2-nitrobenzene
SMILES[C-]#[N+]Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5FN2O2/c1-10-5-6-2-3-7(9)8(4-6)11(12)13/h2-4H,5H2
InChIKeyREEWHRWQTWWXMO-UHFFFAOYSA-N
XLogP2.15
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
CID 82255524
2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline
CID 153448567
4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
CID 82255130
5-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyridin-2-one
CID 129052076
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
1-[(4-fluoro-3-nitrophenyl)methyl]-2-phenylhydrazine
CID 169384360
4-fluoro-3-nitrobenzenediazonium
CID 10901209
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene
CID 67775403

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene?
The IUPAC name of 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene (CID 149135058) is 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene?
The canonical SMILES for 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene is [C-]#[N+]Cc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene?
The InChIKey is REEWHRWQTWWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c1-10-5-6-2-3-7(9)8(4-6)11(12)13/h2-4H,5H2.
What are the key properties of 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene?
1-fluoro-4-(isocyanomethyl)-2-nitrobenzene has a molecular weight of 180.14 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(isocyanomethyl)-2-nitrobenzene is sourced from PubChem (CID 149135058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).