1,5-dibromo-2-isocyanato-4-methoxybenzene

C8H5Br2NO2 — CID 103416882

IUPAC1,5-dibromo-2-isocyanato-4-methoxybenzene
SMILESCOc1cc(N=C=O)c(Br)cc1Br
InChIInChI=1S/C8H5Br2NO2/c1-13-8-3-7(11-4-12)5(9)2-6(8)10/h2-3H,1H3
InChIKeyJBUPWJIBEYSCKO-UHFFFAOYSA-N
MW306.94 g/mol
LogP3.19
Rot. Bonds2

About 1,5-dibromo-2-isocyanato-4-methoxybenzene

1,5-dibromo-2-isocyanato-4-methoxybenzene (PubChem CID 103416882) has the molecular formula C8H5Br2NO2 and a molecular weight of 306.94 g/mol. Its IUPAC name is 1,5-dibromo-2-isocyanato-4-methoxybenzene.

Molecular Properties

Compound Name1,5-dibromo-2-isocyanato-4-methoxybenzene
PubChem CID103416882
Molecular FormulaC8H5Br2NO2
Molecular Weight306.94 g/mol
Exact Mass304.87
IUPAC Name1,5-dibromo-2-isocyanato-4-methoxybenzene
SMILESCOc1cc(N=C=O)c(Br)cc1Br
InChIInChI=1S/C8H5Br2NO2/c1-13-8-3-7(11-4-12)5(9)2-6(8)10/h2-3H,1H3
InChIKeyJBUPWJIBEYSCKO-UHFFFAOYSA-N
XLogP3.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.94
LogP ≤ 53.19
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

5-bromo-1-isocyanato-3-methoxy-2-methylbenzene
CID 169353545
5-chloro-4-isocyanato-2-methoxybenzoic acid
CID 169352064
1-bromo-3-fluoro-5-isocyanato-2,4-dimethoxybenzene
CID 169355771
5-bromo-4-methoxy-2-nitrosoaniline
CID 135217869
methyl 4-bromo-3-isocyanatobenzoate
CID 169352096
4-tert-butyl-1-isocyanato-2-methoxybenzene
CID 56975447
5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one
CID 169353053
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
CID 14266950
1-bromo-4-fluoro-2-isocyanatobenzene
CID 24706005
1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
CID 130387877

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-isocyanato-4-methoxybenzene?
The IUPAC name of 1,5-dibromo-2-isocyanato-4-methoxybenzene (CID 103416882) is 1,5-dibromo-2-isocyanato-4-methoxybenzene.
What is the SMILES notation for 1,5-dibromo-2-isocyanato-4-methoxybenzene?
The canonical SMILES for 1,5-dibromo-2-isocyanato-4-methoxybenzene is COc1cc(N=C=O)c(Br)cc1Br.
What is the InChIKey of 1,5-dibromo-2-isocyanato-4-methoxybenzene?
The InChIKey is JBUPWJIBEYSCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO2/c1-13-8-3-7(11-4-12)5(9)2-6(8)10/h2-3H,1H3.
What are the key properties of 1,5-dibromo-2-isocyanato-4-methoxybenzene?
1,5-dibromo-2-isocyanato-4-methoxybenzene has a molecular weight of 306.94 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-isocyanato-4-methoxybenzene is sourced from PubChem (CID 103416882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).