1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine

C12H13BrN2 — CID 164717102

IUPAC1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine
SMILES[C-]#[N+]c1cc(Br)ccc1CN1CCCC1
InChIInChI=1S/C12H13BrN2/c1-14-12-8-11(13)5-4-10(12)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2
InChIKeyVFVKMUODTYSGRQ-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.60
Rot. Bonds2

About 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine

1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine (PubChem CID 164717102) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine
PubChem CID164717102
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine
SMILES[C-]#[N+]c1cc(Br)ccc1CN1CCCC1
InChIInChI=1S/C12H13BrN2/c1-14-12-8-11(13)5-4-10(12)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2
InChIKeyVFVKMUODTYSGRQ-UHFFFAOYSA-N
XLogP3.60
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(bromomethyl)-2-isocyanobenzene
CID 164717115
1-[(5-bromo-2-chlorophenyl)methyl]azetidine
CID 126992141
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine
CID 117178039
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
4-[[4-bromo-2-(morpholin-4-ylmethyl)phenyl]methyl]morpholine;1-[[4-chloro-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 70566541
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595
3-[5-bromo-2-(piperidin-1-ylmethyl)phenoxy]pyridine
CID 68851049

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine?
The IUPAC name of 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine (CID 164717102) is 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine?
The canonical SMILES for 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine is [C-]#[N+]c1cc(Br)ccc1CN1CCCC1.
What is the InChIKey of 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine?
The InChIKey is VFVKMUODTYSGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-14-12-8-11(13)5-4-10(12)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2.
What are the key properties of 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine?
1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine has a molecular weight of 265.15 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine is sourced from PubChem (CID 164717102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).