2-iodo-1-isocyanato-3-methoxybenzene

C8H6INO2 — CID 91870840

IUPAC2-iodo-1-isocyanato-3-methoxybenzene
SMILESCOc1cccc(N=C=O)c1I
InChIInChI=1S/C8H6INO2/c1-12-7-4-2-3-6(8(7)9)10-5-11/h2-4H,1H3
InChIKeyNVFNUYVPHBUQEZ-UHFFFAOYSA-N
MW275.05 g/mol
LogP2.27
Rot. Bonds2

About 2-iodo-1-isocyanato-3-methoxybenzene

2-iodo-1-isocyanato-3-methoxybenzene (PubChem CID 91870840) has the molecular formula C8H6INO2 and a molecular weight of 275.05 g/mol. Its IUPAC name is 2-iodo-1-isocyanato-3-methoxybenzene.

Molecular Properties

Compound Name2-iodo-1-isocyanato-3-methoxybenzene
PubChem CID91870840
Molecular FormulaC8H6INO2
Molecular Weight275.05 g/mol
Exact Mass274.94
IUPAC Name2-iodo-1-isocyanato-3-methoxybenzene
SMILESCOc1cccc(N=C=O)c1I
InChIInChI=1S/C8H6INO2/c1-12-7-4-2-3-6(8(7)9)10-5-11/h2-4H,1H3
InChIKeyNVFNUYVPHBUQEZ-UHFFFAOYSA-N
XLogP2.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-isocyanato-3-methoxybenzene?
The IUPAC name of 2-iodo-1-isocyanato-3-methoxybenzene (CID 91870840) is 2-iodo-1-isocyanato-3-methoxybenzene.
What is the SMILES notation for 2-iodo-1-isocyanato-3-methoxybenzene?
The canonical SMILES for 2-iodo-1-isocyanato-3-methoxybenzene is COc1cccc(N=C=O)c1I.
What is the InChIKey of 2-iodo-1-isocyanato-3-methoxybenzene?
The InChIKey is NVFNUYVPHBUQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO2/c1-12-7-4-2-3-6(8(7)9)10-5-11/h2-4H,1H3.
What are the key properties of 2-iodo-1-isocyanato-3-methoxybenzene?
2-iodo-1-isocyanato-3-methoxybenzene has a molecular weight of 275.05 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-isocyanato-3-methoxybenzene is sourced from PubChem (CID 91870840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).