5-bromo-1-isocyanato-3-methoxy-2-methylbenzene

C9H8BrNO2 — CID 169353545

IUPAC5-bromo-1-isocyanato-3-methoxy-2-methylbenzene
SMILESCOc1cc(Br)cc(N=C=O)c1C
InChIInChI=1S/C9H8BrNO2/c1-6-8(11-5-12)3-7(10)4-9(6)13-2/h3-4H,1-2H3
InChIKeySAPSMMDYMQQYIZ-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.73
Rot. Bonds2

About 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene

5-bromo-1-isocyanato-3-methoxy-2-methylbenzene (PubChem CID 169353545) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-isocyanato-3-methoxy-2-methylbenzene
PubChem CID169353545
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name5-bromo-1-isocyanato-3-methoxy-2-methylbenzene
SMILESCOc1cc(Br)cc(N=C=O)c1C
InChIInChI=1S/C9H8BrNO2/c1-6-8(11-5-12)3-7(10)4-9(6)13-2/h3-4H,1-2H3
InChIKeySAPSMMDYMQQYIZ-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-2-isocyanato-4-methoxybenzene
CID 103416882
2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603340
5-bromo-3-methoxy-2-methylaniline
CID 27274725
1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene
CID 169355771
(3,5-diisocyanato-2-methylphenyl) cyanate
CID 22157796
1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
CID 130387877
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
2,4-dibromo-1-isocyanato-3,5-dimethylbenzene
CID 169352483
4-tert-butyl-1-isocyanato-2-methoxybenzene
CID 56975447
1,2,5-triisocyanato-3,4-dimethylbenzene
CID 87556627
5-chloro-4-isocyanato-2-methoxybenzoic acid
CID 169352064
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene?
The IUPAC name of 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene (CID 169353545) is 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene.
What is the SMILES notation for 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene?
The canonical SMILES for 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene is COc1cc(Br)cc(N=C=O)c1C.
What is the InChIKey of 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene?
The InChIKey is SAPSMMDYMQQYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-6-8(11-5-12)3-7(10)4-9(6)13-2/h3-4H,1-2H3.
What are the key properties of 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene?
5-bromo-1-isocyanato-3-methoxy-2-methylbenzene has a molecular weight of 242.07 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-isocyanato-3-methoxy-2-methylbenzene is sourced from PubChem (CID 169353545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).