1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene

C13H15NO — CID 176586292

IUPAC1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene
SMILES[C-]#[N+]c1c(OC2CC2)cccc1C(C)C
InChIInChI=1S/C13H15NO/c1-9(2)11-5-4-6-12(13(11)14-3)15-10-7-8-10/h4-6,9-10H,7-8H2,1-2H3
InChIKeyNXUKZQQFWXHEJQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.90
Rot. Bonds3

About 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene

1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene (PubChem CID 176586292) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene
PubChem CID176586292
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene
SMILES[C-]#[N+]c1c(OC2CC2)cccc1C(C)C
InChIInChI=1S/C13H15NO/c1-9(2)11-5-4-6-12(13(11)14-3)15-10-7-8-10/h4-6,9-10H,7-8H2,1-2H3
InChIKeyNXUKZQQFWXHEJQ-UHFFFAOYSA-N
XLogP3.90
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.90
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

1-bromo-3-cyclopropyloxy-2-isocyanobenzene
CID 176586304
5-(3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazole
CID 176586305
1-(4-ethylcyclohexyl)oxy-2-propan-2-ylbenzene
CID 64763669
1-cyclopropyloxy-2-(1-methylsulfanylethyl)benzene
CID 146621005
3-(2-propan-2-ylphenoxy)cyclohexan-1-ol
CID 79619454
1-(3-methoxycyclohexyl)oxy-2-propan-2-ylbenzene
CID 64764405
3-(2-methyl-3-propan-2-ylphenoxy)oxetane
CID 166788212
1-cyclopropyloxy-2-[(1R)-1,2,2-trifluoroethyl]benzene
CID 175584794
(1R)-1-[2-(4-ethylcyclohexyl)oxyphenyl]ethanamine
CID 78999303
3-(2-propan-2-ylphenoxy)cyclohexan-1-one
CID 79618145
3-(2-propan-2-ylphenoxy)-N-propylcyclopentan-1-amine
CID 79642895
N-ethyl-3-(2-propan-2-ylphenoxy)cyclohexan-1-amine
CID 79618563

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene?
The IUPAC name of 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene (CID 176586292) is 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene.
What is the SMILES notation for 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene?
The canonical SMILES for 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene is [C-]#[N+]c1c(OC2CC2)cccc1C(C)C.
What is the InChIKey of 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene?
The InChIKey is NXUKZQQFWXHEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(2)11-5-4-6-12(13(11)14-3)15-10-7-8-10/h4-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene?
1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene has a molecular weight of 201.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene is sourced from PubChem (CID 176586292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).