2-bromo-1-ethyl-4-isocyanobenzene

C9H8BrN — CID 140644993

IUPAC2-bromo-1-ethyl-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(CC)c(Br)c1
InChIInChI=1S/C9H8BrN/c1-3-7-4-5-8(11-2)6-9(7)10/h4-6H,3H2,1H3
InChIKeyIKIIFNZCBSUEBG-UHFFFAOYSA-N
MW210.07 g/mol
LogP3.56
Rot. Bonds1

About 2-bromo-1-ethyl-4-isocyanobenzene

2-bromo-1-ethyl-4-isocyanobenzene (PubChem CID 140644993) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-bromo-1-ethyl-4-isocyanobenzene.

Molecular Properties

Compound Name2-bromo-1-ethyl-4-isocyanobenzene
PubChem CID140644993
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name2-bromo-1-ethyl-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(CC)c(Br)c1
InChIInChI=1S/C9H8BrN/c1-3-7-4-5-8(11-2)6-9(7)10/h4-6H,3H2,1H3
InChIKeyIKIIFNZCBSUEBG-UHFFFAOYSA-N
XLogP3.56
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 53.56
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

3-bromo-4-ethylbenzenethiol
CID 91873957
2-ethyl-4-isocyano-1-propan-2-ylbenzene
CID 58826858
2-bromo-1-ethyl-4-propylbenzene
CID 67149961
2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride
CID 158428622
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
2-(4-isocyano-2-methylphenyl)acetic acid
CID 168831580
2-bromo-1-ethyl-4-methylsulfanylbenzene
CID 91880744
2-bromo-5-isocyanoaniline
CID 58757442
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
O-[(3-bromo-4-ethylphenyl)methyl]hydroxylamine
CID 130051996
1-(3-bromo-4-ethylphenyl)pyrrolidine
CID 84708206

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethyl-4-isocyanobenzene?
The IUPAC name of 2-bromo-1-ethyl-4-isocyanobenzene (CID 140644993) is 2-bromo-1-ethyl-4-isocyanobenzene.
What is the SMILES notation for 2-bromo-1-ethyl-4-isocyanobenzene?
The canonical SMILES for 2-bromo-1-ethyl-4-isocyanobenzene is [C-]#[N+]c1ccc(CC)c(Br)c1.
What is the InChIKey of 2-bromo-1-ethyl-4-isocyanobenzene?
The InChIKey is IKIIFNZCBSUEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-3-7-4-5-8(11-2)6-9(7)10/h4-6H,3H2,1H3.
What are the key properties of 2-bromo-1-ethyl-4-isocyanobenzene?
2-bromo-1-ethyl-4-isocyanobenzene has a molecular weight of 210.07 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-4-isocyanobenzene is sourced from PubChem (CID 140644993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).