formyl chloride;nitrobenzene;hydrate

C7H8ClNO4 — CID 158709717

IUPACformyl chloride;nitrobenzene;hydrate
SMILESO.O=CCl.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CHClO.H2O/c8-7(9)6-4-2-1-3-5-6;2-1-3;/h1-5H;1H;1H2
InChIKeyRSZBFLYVWDNJQX-UHFFFAOYSA-N
MW205.60 g/mol
LogP1.19
Rot. Bonds1

About formyl chloride;nitrobenzene;hydrate

formyl chloride;nitrobenzene;hydrate (PubChem CID 158709717) has the molecular formula C7H8ClNO4 and a molecular weight of 205.60 g/mol. Its IUPAC name is formyl chloride;nitrobenzene;hydrate.

Molecular Properties

Compound Nameformyl chloride;nitrobenzene;hydrate
PubChem CID158709717
Molecular FormulaC7H8ClNO4
Molecular Weight205.60 g/mol
Exact Mass205.01
IUPAC Nameformyl chloride;nitrobenzene;hydrate
SMILESO.O=CCl.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CHClO.H2O/c8-7(9)6-4-2-1-3-5-6;2-1-3;/h1-5H;1H;1H2
InChIKeyRSZBFLYVWDNJQX-UHFFFAOYSA-N
XLogP1.19
TPSA91.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

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CID 23197461
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CID 67916702
azanium nitrobenzene
CID 22989049
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
iron;methane;nitrobenzene
CID 175081715
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
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CID 163592574

Frequently Asked Questions

What is the IUPAC name of formyl chloride;nitrobenzene;hydrate?
The IUPAC name of formyl chloride;nitrobenzene;hydrate (CID 158709717) is formyl chloride;nitrobenzene;hydrate.
What is the SMILES notation for formyl chloride;nitrobenzene;hydrate?
The canonical SMILES for formyl chloride;nitrobenzene;hydrate is O.O=CCl.O=[N+]([O-])c1ccccc1.
What is the InChIKey of formyl chloride;nitrobenzene;hydrate?
The InChIKey is RSZBFLYVWDNJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.CHClO.H2O/c8-7(9)6-4-2-1-3-5-6;2-1-3;/h1-5H;1H;1H2.
What are the key properties of formyl chloride;nitrobenzene;hydrate?
formyl chloride;nitrobenzene;hydrate has a molecular weight of 205.60 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl chloride;nitrobenzene;hydrate is sourced from PubChem (CID 158709717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).