1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene

C15H12BrN — CID 22983138

IUPAC1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
SMILES[C-]#[N+]c1cccc(-c2cc(C)cc(CBr)c2)c1
InChIInChI=1S/C15H12BrN/c1-11-6-12(10-16)8-14(7-11)13-4-3-5-15(9-13)17-2/h3-9H,10H2,1H3
InChIKeyVISVLFWNZQDPQY-UHFFFAOYSA-N
MW286.17 g/mol
LogP5.11
Rot. Bonds2

About 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene

1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene (PubChem CID 22983138) has the molecular formula C15H12BrN and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
PubChem CID22983138
Molecular FormulaC15H12BrN
Molecular Weight286.17 g/mol
Exact Mass285.02
IUPAC Name1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
SMILES[C-]#[N+]c1cccc(-c2cc(C)cc(CBr)c2)c1
InChIInChI=1S/C15H12BrN/c1-11-6-12(10-16)8-14(7-11)13-4-3-5-15(9-13)17-2/h3-9H,10H2,1H3
InChIKeyVISVLFWNZQDPQY-UHFFFAOYSA-N
XLogP5.11
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.17
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983137
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
CID 90862604
1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983139
1-isocyano-3-(3-propan-2-ylphenyl)benzene
CID 59386599
1-methyl-3-phenyl-5-[(3-phenylphenyl)methyl]benzene
CID 145321706
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473
1-methyl-3,5-bis[3-(4-methylphenyl)phenyl]benzene
CID 59552733
1,3-dimethyl-5-[3-methyl-5-[3-methyl-5-(3-methylphenyl)phenyl]phenyl]benzene
CID 140856009
(3-methyl-5-phenylphenyl)methylphosphane
CID 170078839
ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate
CID 59874726
[3-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 166611051

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The IUPAC name of 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene (CID 22983138) is 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene is [C-]#[N+]c1cccc(-c2cc(C)cc(CBr)c2)c1.
What is the InChIKey of 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The InChIKey is VISVLFWNZQDPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN/c1-11-6-12(10-16)8-14(7-11)13-4-3-5-15(9-13)17-2/h3-9H,10H2,1H3.
What are the key properties of 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene has a molecular weight of 286.17 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene is sourced from PubChem (CID 22983138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).