6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol

C10H10BrNO2 — CID 117393211

IUPAC6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol
SMILESCc1cc(Br)c(O)c(CN=C=O)c1C
InChIInChI=1S/C10H10BrNO2/c1-6-3-9(11)10(14)8(7(6)2)4-12-5-13/h3,14H,4H2,1-2H3
InChIKeyDJABSWDEWAOOPA-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.61
Rot. Bonds2

About 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol

6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol (PubChem CID 117393211) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol.

Molecular Properties

Compound Name6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol
PubChem CID117393211
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol
SMILESCc1cc(Br)c(O)c(CN=C=O)c1C
InChIInChI=1S/C10H10BrNO2/c1-6-3-9(11)10(14)8(7(6)2)4-12-5-13/h3,14H,4H2,1-2H3
InChIKeyDJABSWDEWAOOPA-UHFFFAOYSA-N
XLogP2.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
2-(2-aminooxyethyl)-6-bromo-3,4-dimethylphenol
CID 117403959
1-bromo-2-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117432552
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
CID 117419064
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
CID 117489439
6-bromo-3,4-dimethyl-2-(2-piperazin-1-ylethyl)phenol
CID 117498633
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol?
The IUPAC name of 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol (CID 117393211) is 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol.
What is the SMILES notation for 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol?
The canonical SMILES for 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol is Cc1cc(Br)c(O)c(CN=C=O)c1C.
What is the InChIKey of 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol?
The InChIKey is DJABSWDEWAOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6-3-9(11)10(14)8(7(6)2)4-12-5-13/h3,14H,4H2,1-2H3.
What are the key properties of 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol?
6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol has a molecular weight of 256.10 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol is sourced from PubChem (CID 117393211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).