1-bromo-4-(1-isocyanopropan-2-yl)benzene

C10H10BrN — CID 105481575

IUPAC1-bromo-4-(1-isocyanopropan-2-yl)benzene
SMILES[C-]#[N+]CC(C)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN/c1-8(7-12-2)9-3-5-10(11)6-4-9/h3-6,8H,7H2,1H3
InChIKeyHQGDHYRQYHUTKR-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.47
Rot. Bonds2

About 1-bromo-4-(1-isocyanopropan-2-yl)benzene

1-bromo-4-(1-isocyanopropan-2-yl)benzene (PubChem CID 105481575) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 1-bromo-4-(1-isocyanopropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-isocyanopropan-2-yl)benzene
PubChem CID105481575
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name1-bromo-4-(1-isocyanopropan-2-yl)benzene
SMILES[C-]#[N+]CC(C)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN/c1-8(7-12-2)9-3-5-10(11)6-4-9/h3-6,8H,7H2,1H3
InChIKeyHQGDHYRQYHUTKR-UHFFFAOYSA-N
XLogP3.47
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380
1-bromo-4-[1-(4-bromophenyl)propan-2-yl]benzene
CID 11221951
1-bromo-4-[(2R)-4-(4-bromophenyl)butan-2-yl]benzene
CID 153339834
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
3-(1-isocyanopropan-2-yl)phenol
CID 105431642
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
(4-bromophenyl)-(4-butan-2-ylphenyl)methanamine
CID 43096152
4-(4-bromophenyl)-2-oxopentanamide
CID 59163793
N-[1-(4-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43712840
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22204714

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-isocyanopropan-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1-isocyanopropan-2-yl)benzene (CID 105481575) is 1-bromo-4-(1-isocyanopropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1-isocyanopropan-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1-isocyanopropan-2-yl)benzene is [C-]#[N+]CC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-isocyanopropan-2-yl)benzene?
The InChIKey is HQGDHYRQYHUTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-8(7-12-2)9-3-5-10(11)6-4-9/h3-6,8H,7H2,1H3.
What are the key properties of 1-bromo-4-(1-isocyanopropan-2-yl)benzene?
1-bromo-4-(1-isocyanopropan-2-yl)benzene has a molecular weight of 224.10 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-isocyanopropan-2-yl)benzene is sourced from PubChem (CID 105481575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).