2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane

C10H13IN2O2 — CID 146257716

IUPAC2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
SMILESCC1(N=C=O)CCCC(CN=C=O)C1I
InChIInChI=1S/C10H13IN2O2/c1-10(13-7-15)4-2-3-8(9(10)11)5-12-6-14/h8-9H,2-5H2,1H3
InChIKeyRVCXHAQSPGIAGN-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.02
Rot. Bonds3

About 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane

2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane (PubChem CID 146257716) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane.

Molecular Properties

Compound Name2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
PubChem CID146257716
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
SMILESCC1(N=C=O)CCCC(CN=C=O)C1I
InChIInChI=1S/C10H13IN2O2/c1-10(13-7-15)4-2-3-8(9(10)11)5-12-6-14/h8-9H,2-5H2,1H3
InChIKeyRVCXHAQSPGIAGN-UHFFFAOYSA-N
XLogP2.02
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
The IUPAC name of 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane (CID 146257716) is 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane.
What is the SMILES notation for 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
The canonical SMILES for 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane is CC1(N=C=O)CCCC(CN=C=O)C1I.
What is the InChIKey of 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
The InChIKey is RVCXHAQSPGIAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-10(13-7-15)4-2-3-8(9(10)11)5-12-6-14/h8-9H,2-5H2,1H3.
What are the key properties of 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane has a molecular weight of 320.13 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane is sourced from PubChem (CID 146257716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).