methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate

C10H16ClNO2 — CID 89033142

IUPACmethyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NCl)(CC1)CC2
InChIInChI=1S/C10H16ClNO2/c1-14-8(13)9-2-5-10(12-11,6-3-9)7-4-9/h12H,2-7H2,1H3
InChIKeyLIURIXXWSBBJCI-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.00
Rot. Bonds2

About methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 89033142) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID89033142
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Namemethyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NCl)(CC1)CC2
InChIInChI=1S/C10H16ClNO2/c1-14-8(13)9-2-5-10(12-11,6-3-9)7-4-9/h12H,2-7H2,1H3
InChIKeyLIURIXXWSBBJCI-UHFFFAOYSA-N
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate (CID 89033142) is methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NCl)(CC1)CC2.
What is the InChIKey of methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is LIURIXXWSBBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-14-8(13)9-2-5-10(12-11,6-3-9)7-4-9/h12H,2-7H2,1H3.
What are the key properties of methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 217.70 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 89033142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).