methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate

C9H14INO2 — CID 94036856

IUPACmethyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate
SMILESCOC(=O)N[C@H]1CC=C[C@H](C)[C@H]1I
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)/t6-,7-,8+/m0/s1
InChIKeyRQOHCIVUEPWJAJ-BIIVOSGPSA-N
MW295.12 g/mol
LogP2.11
Rot. Bonds1

About methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate

methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate (PubChem CID 94036856) has the molecular formula C9H14INO2 and a molecular weight of 295.12 g/mol. Its IUPAC name is methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate
PubChem CID94036856
Molecular FormulaC9H14INO2
Molecular Weight295.12 g/mol
Exact Mass295.01
IUPAC Namemethyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate
SMILESCOC(=O)N[C@H]1CC=C[C@H](C)[C@H]1I
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)/t6-,7-,8+/m0/s1
InChIKeyRQOHCIVUEPWJAJ-BIIVOSGPSA-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-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate?
The IUPAC name of methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate (CID 94036856) is methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate?
The canonical SMILES for methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate is COC(=O)N[C@H]1CC=C[C@H](C)[C@H]1I.
What is the InChIKey of methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate?
The InChIKey is RQOHCIVUEPWJAJ-BIIVOSGPSA-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)/t6-,7-,8+/m0/s1.
What are the key properties of methyl N-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate?
methyl N-[(1S,5S,6R)-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-[(1S,5S,6R)-6-iodo-5-methylcyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 94036856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).