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

2-chloro-1-isocyanato-3-methylbutane
CID 57195138
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
2-bromo-1-isocyanato-3-methylbutane
CID 57238037
N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine
CID 89362780
1-isocyanato-2-methoxy-3-methylbutane
CID 105428461
1-isocyanatobutan-2-ol
CID 20685313
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
2-fluoro-1-isocyanato-4-methylpentane
CID 84762891
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231

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).