5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole

C12H13NO3 — CID 117311969

IUPAC5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cc2c(cc1CN=C=O)OCO2
InChIInChI=1S/C12H13NO3/c1-8(2)10-4-12-11(15-7-16-12)3-9(10)5-13-6-14/h3-4,8H,5,7H2,1-2H3
InChIKeyHMRVCLMALOOLQI-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.37
Rot. Bonds3

About 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole

5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole (PubChem CID 117311969) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
PubChem CID117311969
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cc2c(cc1CN=C=O)OCO2
InChIInChI=1S/C12H13NO3/c1-8(2)10-4-12-11(15-7-16-12)3-9(10)5-13-6-14/h3-4,8H,5,7H2,1-2H3
InChIKeyHMRVCLMALOOLQI-UHFFFAOYSA-N
XLogP2.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.37
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

7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117390458
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342934
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
CID 117428145
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole
CID 117456670

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole?
The IUPAC name of 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole (CID 117311969) is 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole.
What is the SMILES notation for 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole?
The canonical SMILES for 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole is CC(C)c1cc2c(cc1CN=C=O)OCO2.
What is the InChIKey of 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole?
The InChIKey is HMRVCLMALOOLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)10-4-12-11(15-7-16-12)3-9(10)5-13-6-14/h3-4,8H,5,7H2,1-2H3.
What are the key properties of 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole?
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole has a molecular weight of 219.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole is sourced from PubChem (CID 117311969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).