5-(2-isocyanatocyclopropyl)-1,3-benzodioxole

C11H9NO3 — CID 82076677

IUPAC5-(2-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESO=C=NC1CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C11H9NO3/c13-5-12-9-4-8(9)7-1-2-10-11(3-7)15-6-14-10/h1-3,8-9H,4,6H2
InChIKeyYDESDEPPQBSFIX-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.61
Rot. Bonds2

About 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole

5-(2-isocyanatocyclopropyl)-1,3-benzodioxole (PubChem CID 82076677) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-isocyanatocyclopropyl)-1,3-benzodioxole
PubChem CID82076677
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name5-(2-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESO=C=NC1CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C11H9NO3/c13-5-12-9-4-8(9)7-1-2-10-11(3-7)15-6-14-10/h1-3,8-9H,4,6H2
InChIKeyYDESDEPPQBSFIX-UHFFFAOYSA-N
XLogP1.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine
CID 599813
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol
CID 53349691
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122

Frequently Asked Questions

What is the IUPAC name of 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole?
The IUPAC name of 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole (CID 82076677) is 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole?
The canonical SMILES for 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole is O=C=NC1CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole?
The InChIKey is YDESDEPPQBSFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-5-12-9-4-8(9)7-1-2-10-11(3-7)15-6-14-10/h1-3,8-9H,4,6H2.
What are the key properties of 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole?
5-(2-isocyanatocyclopropyl)-1,3-benzodioxole has a molecular weight of 203.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isocyanatocyclopropyl)-1,3-benzodioxole is sourced from PubChem (CID 82076677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).