8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine

C12H13NO3 — CID 117311956

IUPAC8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(CN=C=O)cc2c1OCCCO2
InChIInChI=1S/C12H13NO3/c1-9-5-10(7-13-8-14)6-11-12(9)16-4-2-3-15-11/h5-6H,2-4,7H2,1H3
InChIKeyVCNASKPYUFXXFA-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.99
Rot. Bonds2

About 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine

8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 117311956) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID117311956
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(CN=C=O)cc2c1OCCCO2
InChIInChI=1S/C12H13NO3/c1-9-5-10(7-13-8-14)6-11-12(9)16-4-2-3-15-11/h5-6H,2-4,7H2,1H3
InChIKeyVCNASKPYUFXXFA-UHFFFAOYSA-N
XLogP1.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.99
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

(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 117284628
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
2-methyl-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propan-1-amine
CID 58080517
2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117284513
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753
7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82285759
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117297581
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117390458
[1-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]methanamine
CID 117338394
4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117296989

Frequently Asked Questions

What is the IUPAC name of 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 117311956) is 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine is Cc1cc(CN=C=O)cc2c1OCCCO2.
What is the InChIKey of 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is VCNASKPYUFXXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9-5-10(7-13-8-14)6-11-12(9)16-4-2-3-15-11/h5-6H,2-4,7H2,1H3.
What are the key properties of 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 219.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 117311956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).