1-bromo-3-cyclopropyloxy-2-isocyanobenzene

C10H8BrNO — CID 176586304

IUPAC1-bromo-3-cyclopropyloxy-2-isocyanobenzene
SMILES[C-]#[N+]c1c(Br)cccc1OC1CC1
InChIInChI=1S/C10H8BrNO/c1-12-10-8(11)3-2-4-9(10)13-7-5-6-7/h2-4,7H,5-6H2
InChIKeyFLLMESIVGFIXGY-UHFFFAOYSA-N
MW238.08 g/mol
LogP3.54
Rot. Bonds2

About 1-bromo-3-cyclopropyloxy-2-isocyanobenzene

1-bromo-3-cyclopropyloxy-2-isocyanobenzene (PubChem CID 176586304) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 1-bromo-3-cyclopropyloxy-2-isocyanobenzene.

Molecular Properties

Compound Name1-bromo-3-cyclopropyloxy-2-isocyanobenzene
PubChem CID176586304
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name1-bromo-3-cyclopropyloxy-2-isocyanobenzene
SMILES[C-]#[N+]c1c(Br)cccc1OC1CC1
InChIInChI=1S/C10H8BrNO/c1-12-10-8(11)3-2-4-9(10)13-7-5-6-7/h2-4,7H,5-6H2
InChIKeyFLLMESIVGFIXGY-UHFFFAOYSA-N
XLogP3.54
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-cyclopropyloxy-2-isocyanobenzene 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

1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene
CID 176586292
5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole
CID 176586305
1-bromo-2-cyclobutyloxy-3-methoxybenzene
CID 84709057
2-bromo-6-cycloheptyloxy-N'-hydroxybenzenecarboximidamide
CID 114883493
4-[3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propyl]piperidine
CID 170321215
1,2-dicyclohexyloxybenzene
CID 67331328
1-(bromomethyl)-2-(4-methylcyclohexyl)oxybenzene
CID 64747332
1-(4-bromocyclohexyl)oxy-2-methoxybenzene
CID 174500132
3-bromo-2-(4-methylcyclohexyl)oxyaniline
CID 81499795
(E)-4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]-3-methylbut-2-enoic acid
CID 170321436
2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene
CID 170070408
1,2-dichloro-3-cyclobutyloxybenzene
CID 130038402

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-cyclopropyloxy-2-isocyanobenzene?
The IUPAC name of 1-bromo-3-cyclopropyloxy-2-isocyanobenzene (CID 176586304) is 1-bromo-3-cyclopropyloxy-2-isocyanobenzene.
What is the SMILES notation for 1-bromo-3-cyclopropyloxy-2-isocyanobenzene?
The canonical SMILES for 1-bromo-3-cyclopropyloxy-2-isocyanobenzene is [C-]#[N+]c1c(Br)cccc1OC1CC1.
What is the InChIKey of 1-bromo-3-cyclopropyloxy-2-isocyanobenzene?
The InChIKey is FLLMESIVGFIXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-12-10-8(11)3-2-4-9(10)13-7-5-6-7/h2-4,7H,5-6H2.
What are the key properties of 1-bromo-3-cyclopropyloxy-2-isocyanobenzene?
1-bromo-3-cyclopropyloxy-2-isocyanobenzene has a molecular weight of 238.08 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-cyclopropyloxy-2-isocyanobenzene is sourced from PubChem (CID 176586304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).