1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene

C13H14BrNO — CID 117449446

IUPAC1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
SMILESCc1ccc(Br)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C13H14BrNO/c1-10-4-5-12(14)11(8-10)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIUSPYJBBVGWKKX-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.86
Rot. Bonds2

About 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene

1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene (PubChem CID 117449446) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
PubChem CID117449446
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
SMILESCc1ccc(Br)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C13H14BrNO/c1-10-4-5-12(14)11(8-10)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIUSPYJBBVGWKKX-UHFFFAOYSA-N
XLogP3.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.86
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'}

Analyze 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 54401172
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
4-(2,5-dimethylphenyl)-4-isocyanatooxane
CID 82082100
2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
CID 117290047
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene?
The IUPAC name of 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene (CID 117449446) is 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene.
What is the SMILES notation for 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene?
The canonical SMILES for 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene is Cc1ccc(Br)c(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene?
The InChIKey is IUSPYJBBVGWKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-10-4-5-12(14)11(8-10)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene?
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene has a molecular weight of 280.16 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene is sourced from PubChem (CID 117449446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).