1-iodoethyl (3-methoxyphenyl) carbonate

C10H11IO4 — CID 23449207

IUPAC1-iodoethyl (3-methoxyphenyl) carbonate
SMILESCOc1cccc(OC(=O)OC(C)I)c1
InChIInChI=1S/C10H11IO4/c1-7(11)14-10(12)15-9-5-3-4-8(6-9)13-2/h3-7H,1-2H3
InChIKeyCNQGSWUJFCKSAH-UHFFFAOYSA-N
MW322.10 g/mol
LogP2.99
Rot. Bonds3

About 1-iodoethyl (3-methoxyphenyl) carbonate

1-iodoethyl (3-methoxyphenyl) carbonate (PubChem CID 23449207) has the molecular formula C10H11IO4 and a molecular weight of 322.10 g/mol. Its IUPAC name is 1-iodoethyl (3-methoxyphenyl) carbonate.

Molecular Properties

Compound Name1-iodoethyl (3-methoxyphenyl) carbonate
PubChem CID23449207
Molecular FormulaC10H11IO4
Molecular Weight322.10 g/mol
Exact Mass321.97
IUPAC Name1-iodoethyl (3-methoxyphenyl) carbonate
SMILESCOc1cccc(OC(=O)OC(C)I)c1
InChIInChI=1S/C10H11IO4/c1-7(11)14-10(12)15-9-5-3-4-8(6-9)13-2/h3-7H,1-2H3
InChIKeyCNQGSWUJFCKSAH-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl) 3-methylbutan-2-yl carbonate
CID 123755926
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
azane;1,3-dimethoxybenzene
CID 70210283
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
CID 172849383
CID 172849383
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
CID 117213848
1-methoxy-3-(4-methylpentan-2-yloxy)benzene
CID 102109501
(3-tert-butylphenyl) 1-fluoroethyl carbonate
CID 67160680

Frequently Asked Questions

What is the IUPAC name of 1-iodoethyl (3-methoxyphenyl) carbonate?
The IUPAC name of 1-iodoethyl (3-methoxyphenyl) carbonate (CID 23449207) is 1-iodoethyl (3-methoxyphenyl) carbonate.
What is the SMILES notation for 1-iodoethyl (3-methoxyphenyl) carbonate?
The canonical SMILES for 1-iodoethyl (3-methoxyphenyl) carbonate is COc1cccc(OC(=O)OC(C)I)c1.
What is the InChIKey of 1-iodoethyl (3-methoxyphenyl) carbonate?
The InChIKey is CNQGSWUJFCKSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4/c1-7(11)14-10(12)15-9-5-3-4-8(6-9)13-2/h3-7H,1-2H3.
What are the key properties of 1-iodoethyl (3-methoxyphenyl) carbonate?
1-iodoethyl (3-methoxyphenyl) carbonate has a molecular weight of 322.10 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl (3-methoxyphenyl) carbonate is sourced from PubChem (CID 23449207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).