7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine

C11H10BrNO4 — CID 117482886

IUPAC7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1c(Br)cc2c(c1CN=C=O)OCCO2
InChIInChI=1S/C11H10BrNO4/c1-15-10-7(5-13-6-14)11-9(4-8(10)12)16-2-3-17-11/h4H,2-3,5H2,1H3
InChIKeyDQDKPUJVLOONLB-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.06
Rot. Bonds3

About 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine

7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine (PubChem CID 117482886) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
PubChem CID117482886
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1c(Br)cc2c(c1CN=C=O)OCCO2
InChIInChI=1S/C11H10BrNO4/c1-15-10-7(5-13-6-14)11-9(4-8(10)12)16-2-3-17-11/h4H,2-3,5H2,1H3
InChIKeyDQDKPUJVLOONLB-UHFFFAOYSA-N
XLogP2.06
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran
CID 117369779
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 117466605
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117488076
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine (CID 117482886) is 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine is COc1c(Br)cc2c(c1CN=C=O)OCCO2.
What is the InChIKey of 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DQDKPUJVLOONLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-15-10-7(5-13-6-14)11-9(4-8(10)12)16-2-3-17-11/h4H,2-3,5H2,1H3.
What are the key properties of 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine has a molecular weight of 300.11 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117482886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).