methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate

C9H14INO2 — CID 90481976

IUPACmethyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate
SMILESCOC(=O)NC1CC=CC(C)C1I
InChIInChI=1S/C9H14INO2/c1-6-4-3-5-7(8(6)10)11-9(12)13-2/h3-4,6-8H,5H2,1-2H3,(H,11,12)
InChIKeyRQOHCIVUEPWJAJ-UHFFFAOYSA-N
MW295.12 g/mol
LogP2.11
Rot. Bonds1

About methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate

methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate (PubChem CID 90481976) has the molecular formula C9H14INO2 and a molecular weight of 295.12 g/mol. Its IUPAC name is methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate
PubChem CID90481976
Molecular FormulaC9H14INO2
Molecular Weight295.12 g/mol
Exact Mass295.01
IUPAC Namemethyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate
SMILESCOC(=O)NC1CC=CC(C)C1I
InChIInChI=1S/C9H14INO2/c1-6-4-3-5-7(8(6)10)11-9(12)13-2/h3-4,6-8H,5H2,1-2H3,(H,11,12)
InChIKeyRQOHCIVUEPWJAJ-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate?
The IUPAC name of methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate (CID 90481976) is methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate.
What is the SMILES notation for methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate?
The canonical SMILES for methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate is COC(=O)NC1CC=CC(C)C1I.
What is the InChIKey of methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate?
The InChIKey is RQOHCIVUEPWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14INO2/c1-6-4-3-5-7(8(6)10)11-9(12)13-2/h3-4,6-8H,5H2,1-2H3,(H,11,12).
What are the key properties of methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate?
methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate has a molecular weight of 295.12 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-iodo-5-methylcyclohex-3-en-1-yl)carbamate is sourced from PubChem (CID 90481976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).