1-[iodo(isocyanato)methyl]-3-methoxybenzene

C9H8INO2 — CID 87609137

IUPAC1-[iodo(isocyanato)methyl]-3-methoxybenzene
SMILESCOc1cccc(C(I)N=C=O)c1
InChIInChI=1S/C9H8INO2/c1-13-8-4-2-3-7(5-8)9(10)11-6-12/h2-5,9H,1H3
InChIKeyBDKXELRCRWYPLI-UHFFFAOYSA-N
MW289.07 g/mol
LogP2.46
Rot. Bonds3

About 1-[iodo(isocyanato)methyl]-3-methoxybenzene

1-[iodo(isocyanato)methyl]-3-methoxybenzene (PubChem CID 87609137) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 1-[iodo(isocyanato)methyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[iodo(isocyanato)methyl]-3-methoxybenzene
PubChem CID87609137
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name1-[iodo(isocyanato)methyl]-3-methoxybenzene
SMILESCOc1cccc(C(I)N=C=O)c1
InChIInChI=1S/C9H8INO2/c1-13-8-4-2-3-7(5-8)9(10)11-6-12/h2-5,9H,1H3
InChIKeyBDKXELRCRWYPLI-UHFFFAOYSA-N
XLogP2.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene
CID 7018250
2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine
CID 63109938
2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-(3-methoxyphenyl)-3-nitroso-3-oxopropanoic acid
CID 129239099
fluoro-(3-methoxyphenyl)methanesulfonyl chloride
CID 84727802
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
[(1R)-1-(3-methoxyphenyl)ethyl]-trimethylsilane
CID 132551583
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448

Frequently Asked Questions

What is the IUPAC name of 1-[iodo(isocyanato)methyl]-3-methoxybenzene?
The IUPAC name of 1-[iodo(isocyanato)methyl]-3-methoxybenzene (CID 87609137) is 1-[iodo(isocyanato)methyl]-3-methoxybenzene.
What is the SMILES notation for 1-[iodo(isocyanato)methyl]-3-methoxybenzene?
The canonical SMILES for 1-[iodo(isocyanato)methyl]-3-methoxybenzene is COc1cccc(C(I)N=C=O)c1.
What is the InChIKey of 1-[iodo(isocyanato)methyl]-3-methoxybenzene?
The InChIKey is BDKXELRCRWYPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c1-13-8-4-2-3-7(5-8)9(10)11-6-12/h2-5,9H,1H3.
What are the key properties of 1-[iodo(isocyanato)methyl]-3-methoxybenzene?
1-[iodo(isocyanato)methyl]-3-methoxybenzene has a molecular weight of 289.07 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[iodo(isocyanato)methyl]-3-methoxybenzene is sourced from PubChem (CID 87609137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).