4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine

C14H18N2O2 — CID 159672097

IUPAC4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine
SMILES[C-]#[N+]C1=CCCOCC1.[C-]#[N+]C1=CCOCCC1
InChIInChI=1S/2C7H9NO/c2*1-8-7-3-2-5-9-6-4-7/h4H,2-3,5-6H2;3H,2,4-6H2
InChIKeyMUCYETVZISXJEN-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.20
Rot. Bonds

About 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine

4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine (PubChem CID 159672097) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Name4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine
PubChem CID159672097
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine
SMILES[C-]#[N+]C1=CCCOCC1.[C-]#[N+]C1=CCOCCC1
InChIInChI=1S/2C7H9NO/c2*1-8-7-3-2-5-9-6-4-7/h4H,2-3,5-6H2;3H,2,4-6H2
InChIKeyMUCYETVZISXJEN-UHFFFAOYSA-N
XLogP3.20
TPSA27.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2,3,4,7-tetrahydrooxepine
CID 156706132
5-isocyano-3,6-dihydro-2H-pyran
CID 123225083
4-(3,6-dihydro-2H-pyran-4-yl)benzenethiol
CID 162435420
3,6-dihydro-2H-pyran-4-ylphosphane
CID 163247007
5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine
CID 123614824
N-methyl-3,6-dihydro-2H-pyran-4-amine
CID 70244327
2-(3,6-dihydro-2H-pyran-4-yl)ethanamine;hydrochloride
CID 71757140
4-(4-chlorophenyl)-3,6-dihydro-2H-pyran
CID 91180131
4-(methylsulfanylmethyl)-3,6-dihydro-2H-pyran
CID 123542016
3,6-dihydro-2H-pyran-4-yl hypoiodite
CID 143890471
4-(cyclopenten-1-yl)morpholin-4-ium
CID 6950501
4-(4-tert-butylphenyl)-3,6-dihydro-2H-pyran
CID 166005450

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine?
The IUPAC name of 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine (CID 159672097) is 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine is [C-]#[N+]C1=CCCOCC1.[C-]#[N+]C1=CCOCCC1.
What is the InChIKey of 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine?
The InChIKey is MUCYETVZISXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9NO/c2*1-8-7-3-2-5-9-6-4-7/h4H,2-3,5-6H2;3H,2,4-6H2.
What are the key properties of 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine?
4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine has a molecular weight of 246.31 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,3,6,7-tetrahydrooxepine;5-isocyano-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 159672097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).