2-iodo-1-isocyanato-3,3-dimethylbutane

C7H12INO — CID 14875004

IUPAC2-iodo-1-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)C(I)CN=C=O
InChIInChI=1S/C7H12INO/c1-7(2,3)6(8)4-9-5-10/h6H,4H2,1-3H3
InChIKeyLVJLAERFMBGDDU-UHFFFAOYSA-N
MW253.08 g/mol
LogP2.17
Rot. Bonds2

About 2-iodo-1-isocyanato-3,3-dimethylbutane

2-iodo-1-isocyanato-3,3-dimethylbutane (PubChem CID 14875004) has the molecular formula C7H12INO and a molecular weight of 253.08 g/mol. Its IUPAC name is 2-iodo-1-isocyanato-3,3-dimethylbutane.

Molecular Properties

Compound Name2-iodo-1-isocyanato-3,3-dimethylbutane
PubChem CID14875004
Molecular FormulaC7H12INO
Molecular Weight253.08 g/mol
Exact Mass253.00
IUPAC Name2-iodo-1-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)C(I)CN=C=O
InChIInChI=1S/C7H12INO/c1-7(2,3)6(8)4-9-5-10/h6H,4H2,1-3H3
InChIKeyLVJLAERFMBGDDU-UHFFFAOYSA-N
XLogP2.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

CID 19763957
CID 19763957
CID 20312078
CID 20312078
CID 103464971
CID 103464971
CID 118103578
CID 118103578
CID 134609411
CID 134609411
CID 163799967
CID 163799967

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-isocyanato-3,3-dimethylbutane?
The IUPAC name of 2-iodo-1-isocyanato-3,3-dimethylbutane (CID 14875004) is 2-iodo-1-isocyanato-3,3-dimethylbutane.
What is the SMILES notation for 2-iodo-1-isocyanato-3,3-dimethylbutane?
The canonical SMILES for 2-iodo-1-isocyanato-3,3-dimethylbutane is CC(C)(C)C(I)CN=C=O.
What is the InChIKey of 2-iodo-1-isocyanato-3,3-dimethylbutane?
The InChIKey is LVJLAERFMBGDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INO/c1-7(2,3)6(8)4-9-5-10/h6H,4H2,1-3H3.
What are the key properties of 2-iodo-1-isocyanato-3,3-dimethylbutane?
2-iodo-1-isocyanato-3,3-dimethylbutane has a molecular weight of 253.08 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-isocyanato-3,3-dimethylbutane is sourced from PubChem (CID 14875004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).