iodomethane;molecular hydrogen;nitrobenzene;propane

C10H18INO2 — CID 91104361

IUPACiodomethane;molecular hydrogen;nitrobenzene;propane
SMILESCCC.CI.O=[N+]([O-])c1ccccc1.[H][H]
InChIInChI=1S/C6H5NO2.C3H8.CH3I.H2/c8-7(9)6-4-2-1-3-5-6;1-3-2;1-2;/h1-5H;3H2,1-2H3;1H3;1H
InChIKeyGJDVQCHFUDBCDX-UHFFFAOYSA-N
MW311.16 g/mol
LogP4.31
Rot. Bonds1

About iodomethane;molecular hydrogen;nitrobenzene;propane

iodomethane;molecular hydrogen;nitrobenzene;propane (PubChem CID 91104361) has the molecular formula C10H18INO2 and a molecular weight of 311.16 g/mol. Its IUPAC name is iodomethane;molecular hydrogen;nitrobenzene;propane.

Molecular Properties

Compound Nameiodomethane;molecular hydrogen;nitrobenzene;propane
PubChem CID91104361
Molecular FormulaC10H18INO2
Molecular Weight311.16 g/mol
Exact Mass311.04
IUPAC Nameiodomethane;molecular hydrogen;nitrobenzene;propane
SMILESCCC.CI.O=[N+]([O-])c1ccccc1.[H][H]
InChIInChI=1S/C6H5NO2.C3H8.CH3I.H2/c8-7(9)6-4-2-1-3-5-6;1-3-2;1-2;/h1-5H;3H2,1-2H3;1H3;1H
InChIKeyGJDVQCHFUDBCDX-UHFFFAOYSA-N
XLogP4.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodomethane;molecular hydrogen;nitrobenzene;propane?
The IUPAC name of iodomethane;molecular hydrogen;nitrobenzene;propane (CID 91104361) is iodomethane;molecular hydrogen;nitrobenzene;propane.
What is the SMILES notation for iodomethane;molecular hydrogen;nitrobenzene;propane?
The canonical SMILES for iodomethane;molecular hydrogen;nitrobenzene;propane is CCC.CI.O=[N+]([O-])c1ccccc1.[H][H].
What is the InChIKey of iodomethane;molecular hydrogen;nitrobenzene;propane?
The InChIKey is GJDVQCHFUDBCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C3H8.CH3I.H2/c8-7(9)6-4-2-1-3-5-6;1-3-2;1-2;/h1-5H;3H2,1-2H3;1H3;1H.
What are the key properties of iodomethane;molecular hydrogen;nitrobenzene;propane?
iodomethane;molecular hydrogen;nitrobenzene;propane has a molecular weight of 311.16 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;molecular hydrogen;nitrobenzene;propane is sourced from PubChem (CID 91104361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).