2-iodoethyl carbamate;2-iodoethylcarbamic acid

C6H12I2N2O4 — CID 175813290

IUPAC2-iodoethyl carbamate;2-iodoethylcarbamic acid
SMILESNC(=O)OCCI.O=C(O)NCCI
InChIInChI=1S/2C3H6INO2/c4-1-2-7-3(5)6;4-1-2-5-3(6)7/h1-2H2,(H2,5,6);5H,1-2H2,(H,6,7)
InChIKeyCZIQDFPCLFWMJX-UHFFFAOYSA-N
MW429.98 g/mol
LogP1.21
Rot. Bonds4

About 2-iodoethyl carbamate;2-iodoethylcarbamic acid

2-iodoethyl carbamate;2-iodoethylcarbamic acid (PubChem CID 175813290) has the molecular formula C6H12I2N2O4 and a molecular weight of 429.98 g/mol. Its IUPAC name is 2-iodoethyl carbamate;2-iodoethylcarbamic acid.

Molecular Properties

Compound Name2-iodoethyl carbamate;2-iodoethylcarbamic acid
PubChem CID175813290
Molecular FormulaC6H12I2N2O4
Molecular Weight429.98 g/mol
Exact Mass429.89
IUPAC Name2-iodoethyl carbamate;2-iodoethylcarbamic acid
SMILESNC(=O)OCCI.O=C(O)NCCI
InChIInChI=1S/2C3H6INO2/c4-1-2-7-3(5)6;4-1-2-5-3(6)7/h1-2H2,(H2,5,6);5H,1-2H2,(H,6,7)
InChIKeyCZIQDFPCLFWMJX-UHFFFAOYSA-N
XLogP1.21
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl carbamate;2-iodoethylcarbamic acid?
The IUPAC name of 2-iodoethyl carbamate;2-iodoethylcarbamic acid (CID 175813290) is 2-iodoethyl carbamate;2-iodoethylcarbamic acid.
What is the SMILES notation for 2-iodoethyl carbamate;2-iodoethylcarbamic acid?
The canonical SMILES for 2-iodoethyl carbamate;2-iodoethylcarbamic acid is NC(=O)OCCI.O=C(O)NCCI.
What is the InChIKey of 2-iodoethyl carbamate;2-iodoethylcarbamic acid?
The InChIKey is CZIQDFPCLFWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6INO2/c4-1-2-7-3(5)6;4-1-2-5-3(6)7/h1-2H2,(H2,5,6);5H,1-2H2,(H,6,7).
What are the key properties of 2-iodoethyl carbamate;2-iodoethylcarbamic acid?
2-iodoethyl carbamate;2-iodoethylcarbamic acid has a molecular weight of 429.98 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl carbamate;2-iodoethylcarbamic acid is sourced from PubChem (CID 175813290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).