1-bromo-2-(2-isocyanatobutyl)benzene

C11H12BrNO — CID 86775144

IUPAC1-bromo-2-(2-isocyanatobutyl)benzene
SMILESCCC(Cc1ccccc1Br)N=C=O
InChIInChI=1S/C11H12BrNO/c1-2-10(13-8-14)7-9-5-3-4-6-11(9)12/h3-6,10H,2,7H2,1H3
InChIKeyBYHWSGHVCGDISP-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.11
Rot. Bonds4

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

1-bromo-2-(2-isocyanatobutyl)benzene (PubChem CID 86775144) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-bromo-2-(2-isocyanatobutyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(2-isocyanatobutyl)benzene
PubChem CID86775144
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-bromo-2-(2-isocyanatobutyl)benzene
SMILESCCC(Cc1ccccc1Br)N=C=O
InChIInChI=1S/C11H12BrNO/c1-2-10(13-8-14)7-9-5-3-4-6-11(9)12/h3-6,10H,2,7H2,1H3
InChIKeyBYHWSGHVCGDISP-UHFFFAOYSA-N
XLogP3.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.11
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-isocyanatobutyl)benzene?
The IUPAC name of 1-bromo-2-(2-isocyanatobutyl)benzene (CID 86775144) is 1-bromo-2-(2-isocyanatobutyl)benzene.
What is the SMILES notation for 1-bromo-2-(2-isocyanatobutyl)benzene?
The canonical SMILES for 1-bromo-2-(2-isocyanatobutyl)benzene is CCC(Cc1ccccc1Br)N=C=O.
What is the InChIKey of 1-bromo-2-(2-isocyanatobutyl)benzene?
The InChIKey is BYHWSGHVCGDISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-2-10(13-8-14)7-9-5-3-4-6-11(9)12/h3-6,10H,2,7H2,1H3.
What are the key properties of 1-bromo-2-(2-isocyanatobutyl)benzene?
1-bromo-2-(2-isocyanatobutyl)benzene has a molecular weight of 254.13 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-isocyanatobutyl)benzene is sourced from PubChem (CID 86775144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).