1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene

C11H10BrNO — CID 82087865

IUPAC1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
SMILESO=C=NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C11H10BrNO/c12-10-3-1-2-9(6-10)11(4-5-11)7-13-8-14/h1-3,6H,4-5,7H2
InChIKeyGQEDQTVHVLQFNM-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.82
Rot. Bonds3

About 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene

1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene (PubChem CID 82087865) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
PubChem CID82087865
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
SMILESO=C=NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C11H10BrNO/c12-10-3-1-2-9(6-10)11(4-5-11)7-13-8-14/h1-3,6H,4-5,7H2
InChIKeyGQEDQTVHVLQFNM-UHFFFAOYSA-N
XLogP2.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.82
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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Related Compounds

1-[1-(isocyanatomethyl)cyclopropyl]-4-methylbenzene
CID 82075292
2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
CID 110918036
1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene
CID 115047980
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylethanamine
CID 115051899
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(2-methylpropyl)guanidine
CID 111812092
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111812111
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111077400
2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene
CID 82078628
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-4-carboximidamide
CID 111812086
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111572858
1-bromo-3-[1-(methoxymethoxymethyl)cyclopropyl]benzene
CID 169228109

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene?
The IUPAC name of 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene (CID 82087865) is 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene.
What is the SMILES notation for 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene?
The canonical SMILES for 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene is O=C=NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene?
The InChIKey is GQEDQTVHVLQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c12-10-3-1-2-9(6-10)11(4-5-11)7-13-8-14/h1-3,6H,4-5,7H2.
What are the key properties of 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene?
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene has a molecular weight of 252.11 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene is sourced from PubChem (CID 82087865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).