1-bromo-4-isocyanobenzene;4-methylphenol

C14H12BrNO — CID 160804577

IUPAC1-bromo-4-isocyanobenzene;4-methylphenol
SMILESCc1ccc(O)cc1.[C-]#[N+]c1ccc(Br)cc1
InChIInChI=1S/C7H4BrN.C7H8O/c1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6/h2-5H;2-5,8H,1H3
InChIKeySDNDLKMHFCTMMC-UHFFFAOYSA-N
MW290.16 g/mol
LogP4.70
Rot. Bonds

About 1-bromo-4-isocyanobenzene;4-methylphenol

1-bromo-4-isocyanobenzene;4-methylphenol (PubChem CID 160804577) has the molecular formula C14H12BrNO and a molecular weight of 290.16 g/mol. Its IUPAC name is 1-bromo-4-isocyanobenzene;4-methylphenol.

Molecular Properties

Compound Name1-bromo-4-isocyanobenzene;4-methylphenol
PubChem CID160804577
Molecular FormulaC14H12BrNO
Molecular Weight290.16 g/mol
Exact Mass289.01
IUPAC Name1-bromo-4-isocyanobenzene;4-methylphenol
SMILESCc1ccc(O)cc1.[C-]#[N+]c1ccc(Br)cc1
InChIInChI=1S/C7H4BrN.C7H8O/c1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6/h2-5H;2-5,8H,1H3
InChIKeySDNDLKMHFCTMMC-UHFFFAOYSA-N
XLogP4.70
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(4-Bromophenylazo)phenol
CID 200980
2-(((4-Bromophenyl)imino)methyl)phenol
CID 13448
4-[(2-Bromo-4-methylphenyl)diazenyl]phenol
CID 564714
4-[N-(4-bromophenyl)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
CID 136046136
4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol
CID 45258135
2-(3-((4-Bromophenyl)imino)-1-propenyl)phenol
CID 135770173
4-[(E)-2-(2-aminophenyl)ethenyl]-2,6-dibromophenol
CID 45258040
4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromophenol
CID 45258134
4-(((4-Bromophenyl)imino)methyl)phenol
CID 913462
4-[(4-Bromo-3,5-dimethylphenyl)diazenyl]phenol
CID 137287745
4-[(3-Bromo-4-fluorophenyl)iminomethyl]phenol
CID 136046042
4-[(2-Bromo-4-fluorophenyl)iminomethyl]phenol
CID 136614040

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanobenzene;4-methylphenol?
The IUPAC name of 1-bromo-4-isocyanobenzene;4-methylphenol (CID 160804577) is 1-bromo-4-isocyanobenzene;4-methylphenol.
What is the SMILES notation for 1-bromo-4-isocyanobenzene;4-methylphenol?
The canonical SMILES for 1-bromo-4-isocyanobenzene;4-methylphenol is Cc1ccc(O)cc1.[C-]#[N+]c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-isocyanobenzene;4-methylphenol?
The InChIKey is SDNDLKMHFCTMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN.C7H8O/c1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6/h2-5H;2-5,8H,1H3.
What are the key properties of 1-bromo-4-isocyanobenzene;4-methylphenol?
1-bromo-4-isocyanobenzene;4-methylphenol has a molecular weight of 290.16 g/mol, XLogP of 4.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isocyanobenzene;4-methylphenol is sourced from PubChem (CID 160804577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).