7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole

C11H10ClNO3 — CID 117351760

IUPAC7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
SMILESCCc1c(CN=C=O)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H10ClNO3/c1-2-8-7(4-13-5-14)3-9(12)11-10(8)15-6-16-11/h3H,2,4,6H2,1H3
InChIKeyVTYAOACXDTYEJH-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.47
Rot. Bonds3

About 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole

7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole (PubChem CID 117351760) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
PubChem CID117351760
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
SMILESCCc1c(CN=C=O)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H10ClNO3/c1-2-8-7(4-13-5-14)3-9(12)11-10(8)15-6-16-11/h3H,2,4,6H2,1H3
InChIKeyVTYAOACXDTYEJH-UHFFFAOYSA-N
XLogP2.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.47
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-chloro-4-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478452
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
CID 84690721
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 117454652
4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
CID 117285863
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84799985
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
[1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 117387373
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole?
The IUPAC name of 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole (CID 117351760) is 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole.
What is the SMILES notation for 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole?
The canonical SMILES for 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole is CCc1c(CN=C=O)cc(Cl)c2c1OCO2.
What is the InChIKey of 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole?
The InChIKey is VTYAOACXDTYEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-8-7(4-13-5-14)3-9(12)11-10(8)15-6-16-11/h3H,2,4,6H2,1H3.
What are the key properties of 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole?
7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole has a molecular weight of 239.66 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole is sourced from PubChem (CID 117351760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).