1,3-benzodioxol-5-ylmethyl cyanate

C9H7NO3 — CID 71424402

IUPAC1,3-benzodioxol-5-ylmethyl cyanate
SMILESN#COCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO3/c10-5-11-4-7-1-2-8-9(3-7)13-6-12-8/h1-3H,4,6H2
InChIKeyICRZUTUARYZVMU-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.41
Rot. Bonds2

About 1,3-benzodioxol-5-ylmethyl cyanate

1,3-benzodioxol-5-ylmethyl cyanate (PubChem CID 71424402) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl cyanate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl cyanate
PubChem CID71424402
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name1,3-benzodioxol-5-ylmethyl cyanate
SMILESN#COCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO3/c10-5-11-4-7-1-2-8-9(3-7)13-6-12-8/h1-3H,4,6H2
InChIKeyICRZUTUARYZVMU-UHFFFAOYSA-N
XLogP1.41
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
CID 62493397
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
CID 146183968
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
CID 63021904
5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole
CID 155776373
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
CID 62445720

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl cyanate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl cyanate (CID 71424402) is 1,3-benzodioxol-5-ylmethyl cyanate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl cyanate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl cyanate is N#COCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl cyanate?
The InChIKey is ICRZUTUARYZVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c10-5-11-4-7-1-2-8-9(3-7)13-6-12-8/h1-3H,4,6H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl cyanate?
1,3-benzodioxol-5-ylmethyl cyanate has a molecular weight of 177.16 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl cyanate is sourced from PubChem (CID 71424402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).