1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene

C13H16INO — CID 89151196

IUPAC1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(I)c1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C13H16INO/c1-12(2,14)10-6-5-7-11(8-10)13(3,4)15-9-16/h5-8H,1-4H3
InChIKeyFHIYLVAHULVWNL-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.93
Rot. Bonds3

About 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene

1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene (PubChem CID 89151196) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene.

Molecular Properties

Compound Name1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene
PubChem CID89151196
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(I)c1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C13H16INO/c1-12(2,14)10-6-5-7-11(8-10)13(3,4)15-9-16/h5-8H,1-4H3
InChIKeyFHIYLVAHULVWNL-UHFFFAOYSA-N
XLogP3.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.93
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

1-bromo-3-(2-isocyanatopropan-2-yl)benzene
CID 21329846
1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene
CID 87530897
1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene
CID 140581530
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
CID 87222174
1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
CID 160701489
3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 88854435
4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile
CID 58922218
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid
CID 58947069
2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 86600543
1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
CID 87488596
3-(2-iodopropan-2-yl)benzenesulfonic acid
CID 135172115

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene?
The IUPAC name of 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene (CID 89151196) is 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene.
What is the SMILES notation for 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene?
The canonical SMILES for 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene is CC(C)(I)c1cccc(C(C)(C)N=C=O)c1.
What is the InChIKey of 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene?
The InChIKey is FHIYLVAHULVWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO/c1-12(2,14)10-6-5-7-11(8-10)13(3,4)15-9-16/h5-8H,1-4H3.
What are the key properties of 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene?
1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene has a molecular weight of 329.18 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene is sourced from PubChem (CID 89151196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).