1-bromo-3-(2-isocyanopropan-2-yl)benzene

C10H10BrN — CID 58883473

IUPAC1-bromo-3-(2-isocyanopropan-2-yl)benzene
SMILES[C-]#[N+]C(C)(C)c1cccc(Br)c1
InChIInChI=1S/C10H10BrN/c1-10(2,12-3)8-5-4-6-9(11)7-8/h4-7H,1-2H3
InChIKeySIGQZRJGIXDYLA-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.60
Rot. Bonds1

About 1-bromo-3-(2-isocyanopropan-2-yl)benzene

1-bromo-3-(2-isocyanopropan-2-yl)benzene (PubChem CID 58883473) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 1-bromo-3-(2-isocyanopropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-isocyanopropan-2-yl)benzene
PubChem CID58883473
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name1-bromo-3-(2-isocyanopropan-2-yl)benzene
SMILES[C-]#[N+]C(C)(C)c1cccc(Br)c1
InChIInChI=1S/C10H10BrN/c1-10(2,12-3)8-5-4-6-9(11)7-8/h4-7H,1-2H3
InChIKeySIGQZRJGIXDYLA-UHFFFAOYSA-N
XLogP3.60
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.60
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

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2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
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1-bromo-3-[(3-bromophenyl)-diphenylmethyl]benzene
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(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
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1-(3-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
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1-bromo-3-(2-isocyanatopropan-2-yl)benzene
CID 21329846

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-isocyanopropan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(2-isocyanopropan-2-yl)benzene (CID 58883473) is 1-bromo-3-(2-isocyanopropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(2-isocyanopropan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(2-isocyanopropan-2-yl)benzene is [C-]#[N+]C(C)(C)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-isocyanopropan-2-yl)benzene?
The InChIKey is SIGQZRJGIXDYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-10(2,12-3)8-5-4-6-9(11)7-8/h4-7H,1-2H3.
What are the key properties of 1-bromo-3-(2-isocyanopropan-2-yl)benzene?
1-bromo-3-(2-isocyanopropan-2-yl)benzene has a molecular weight of 224.10 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-isocyanopropan-2-yl)benzene is sourced from PubChem (CID 58883473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).