1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene

C12H12BrN — CID 176776885

IUPAC1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene
SMILES[C-]#[N+]C1(Cc2cccc(Br)c2)CCC1
InChIInChI=1S/C12H12BrN/c1-14-12(6-3-7-12)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2
InChIKeyMKLXPCHZGPEEPI-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.83
Rot. Bonds2

About 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene

1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene (PubChem CID 176776885) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene
PubChem CID176776885
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene
SMILES[C-]#[N+]C1(Cc2cccc(Br)c2)CCC1
InChIInChI=1S/C12H12BrN/c1-14-12(6-3-7-12)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2
InChIKeyMKLXPCHZGPEEPI-UHFFFAOYSA-N
XLogP3.83
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 60797544
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N-[[1-[(3-bromophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024461
6-[(3-bromophenyl)methyl]bicyclo[3.1.0]hexan-6-ol
CID 79331771
3-[(3-bromophenyl)methyl]-3-chlorothietane
CID 123511123
2-[(3-bromophenyl)methyl]-2-propan-2-ylpyrrolidine
CID 66468325
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
3-[(3-bromophenyl)methyl]oxetan-3-ol
CID 164643776
1-[2-(3-bromophenyl)ethyl]cyclopentan-1-ol
CID 115073744
N-[[1-[(3-bromophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
CID 63507661
3-[(3-bromophenyl)methyl]-3-ethylazetidine
CID 79451956
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CID 3947567

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene?
The IUPAC name of 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene (CID 176776885) is 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene.
What is the SMILES notation for 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene?
The canonical SMILES for 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene is [C-]#[N+]C1(Cc2cccc(Br)c2)CCC1.
What is the InChIKey of 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene?
The InChIKey is MKLXPCHZGPEEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-14-12(6-3-7-12)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2.
What are the key properties of 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene?
1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene has a molecular weight of 250.14 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene is sourced from PubChem (CID 176776885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).