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

C15H11Br2N — CID 22983139

IUPAC1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
SMILES[C-]#[N+]c1cccc(-c2cc(C)cc(C(Br)Br)c2)c1
InChIInChI=1S/C15H11Br2N/c1-10-6-12(8-13(7-10)15(16)17)11-4-3-5-14(9-11)18-2/h3-9,15H,1H3
InChIKeyZWAWESOSOUFGRP-UHFFFAOYSA-N
MW365.07 g/mol
LogP6.00
Rot. Bonds2

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

1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene (PubChem CID 22983139) has the molecular formula C15H11Br2N and a molecular weight of 365.07 g/mol. Its IUPAC name is 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene.

Molecular Properties

Compound Name1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
PubChem CID22983139
Molecular FormulaC15H11Br2N
Molecular Weight365.07 g/mol
Exact Mass362.93
IUPAC Name1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
SMILES[C-]#[N+]c1cccc(-c2cc(C)cc(C(Br)Br)c2)c1
InChIInChI=1S/C15H11Br2N/c1-10-6-12(8-13(7-10)15(16)17)11-4-3-5-14(9-11)18-2/h3-9,15H,1H3
InChIKeyZWAWESOSOUFGRP-UHFFFAOYSA-N
XLogP6.00
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.07
LogP ≤ 56.00
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-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983138
1-isocyano-3-(3-propan-2-ylphenyl)benzene
CID 59386599
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
CID 90862604
1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983137
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473
1-methyl-3-phenyl-5-propan-2-ylbenzene
CID 123242650
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-isocyanophenyl)methanediol
CID 20679604
5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]
CID 160966397
1,3-dimethyl-5-(3-phenylphenyl)benzene;sulfane
CID 174481520
2-tert-butyl-3-(3-isocyanophenyl)quinoxaline
CID 140799273

Frequently Asked Questions

What is the IUPAC name of 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The IUPAC name of 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene (CID 22983139) is 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene.
What is the SMILES notation for 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The canonical SMILES for 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene is [C-]#[N+]c1cccc(-c2cc(C)cc(C(Br)Br)c2)c1.
What is the InChIKey of 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The InChIKey is ZWAWESOSOUFGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N/c1-10-6-12(8-13(7-10)15(16)17)11-4-3-5-14(9-11)18-2/h3-9,15H,1H3.
What are the key properties of 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene has a molecular weight of 365.07 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene is sourced from PubChem (CID 22983139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).