1-bromo-2-(2-isocyanatopropyl)benzene

C10H10BrNO — CID 71755447

IUPAC1-bromo-2-(2-isocyanatopropyl)benzene
SMILESCC(Cc1ccccc1Br)N=C=O
InChIInChI=1S/C10H10BrNO/c1-8(12-7-13)6-9-4-2-3-5-10(9)11/h2-5,8H,6H2,1H3
InChIKeyUBSKKEZRIWMXBO-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.72
Rot. Bonds3

About 1-bromo-2-(2-isocyanatopropyl)benzene

1-bromo-2-(2-isocyanatopropyl)benzene (PubChem CID 71755447) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 1-bromo-2-(2-isocyanatopropyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(2-isocyanatopropyl)benzene
PubChem CID71755447
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name1-bromo-2-(2-isocyanatopropyl)benzene
SMILESCC(Cc1ccccc1Br)N=C=O
InChIInChI=1S/C10H10BrNO/c1-8(12-7-13)6-9-4-2-3-5-10(9)11/h2-5,8H,6H2,1H3
InChIKeyUBSKKEZRIWMXBO-UHFFFAOYSA-N
XLogP2.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-isocyanatopropyl)benzene?
The IUPAC name of 1-bromo-2-(2-isocyanatopropyl)benzene (CID 71755447) is 1-bromo-2-(2-isocyanatopropyl)benzene.
What is the SMILES notation for 1-bromo-2-(2-isocyanatopropyl)benzene?
The canonical SMILES for 1-bromo-2-(2-isocyanatopropyl)benzene is CC(Cc1ccccc1Br)N=C=O.
What is the InChIKey of 1-bromo-2-(2-isocyanatopropyl)benzene?
The InChIKey is UBSKKEZRIWMXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-8(12-7-13)6-9-4-2-3-5-10(9)11/h2-5,8H,6H2,1H3.
What are the key properties of 1-bromo-2-(2-isocyanatopropyl)benzene?
1-bromo-2-(2-isocyanatopropyl)benzene has a molecular weight of 240.10 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-isocyanatopropyl)benzene is sourced from PubChem (CID 71755447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).