2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene

C14H16BrNO — CID 117474514

IUPAC2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene
SMILESCCC(C)c1ccc(C2(N=C=O)CC2)cc1Br
InChIInChI=1S/C14H16BrNO/c1-3-10(2)12-5-4-11(8-13(12)15)14(6-7-14)16-9-17/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyMZILOJILSLOLGE-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.29
Rot. Bonds4

About 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene

2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 117474514) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene
PubChem CID117474514
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene
SMILESCCC(C)c1ccc(C2(N=C=O)CC2)cc1Br
InChIInChI=1S/C14H16BrNO/c1-3-10(2)12-5-4-11(8-13(12)15)14(6-7-14)16-9-17/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyMZILOJILSLOLGE-UHFFFAOYSA-N
XLogP4.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.29
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 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene (CID 117474514) is 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene is CCC(C)c1ccc(C2(N=C=O)CC2)cc1Br.
What is the InChIKey of 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is MZILOJILSLOLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-3-10(2)12-5-4-11(8-13(12)15)14(6-7-14)16-9-17/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene?
2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 294.19 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117474514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).