2-(3-isocyanatoprop-1-en-2-yl)oxane

C9H13NO2 — CID 117268533

IUPAC2-(3-isocyanatoprop-1-en-2-yl)oxane
SMILESC=C(CN=C=O)C1CCCCO1
InChIInChI=1S/C9H13NO2/c1-8(6-10-7-11)9-4-2-3-5-12-9/h9H,1-6H2
InChIKeyMZNWPLQUYWXLRG-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.45
Rot. Bonds3

About 2-(3-isocyanatoprop-1-en-2-yl)oxane

2-(3-isocyanatoprop-1-en-2-yl)oxane (PubChem CID 117268533) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(3-isocyanatoprop-1-en-2-yl)oxane.

Molecular Properties

Compound Name2-(3-isocyanatoprop-1-en-2-yl)oxane
PubChem CID117268533
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-(3-isocyanatoprop-1-en-2-yl)oxane
SMILESC=C(CN=C=O)C1CCCCO1
InChIInChI=1S/C9H13NO2/c1-8(6-10-7-11)9-4-2-3-5-12-9/h9H,1-6H2
InChIKeyMZNWPLQUYWXLRG-UHFFFAOYSA-N
XLogP1.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-1-(oxan-2-yl)ethanone
CID 114969343
N-[(1-hydroxycyclopentyl)methyl]oxane-2-carboxamide
CID 65113697
1-(oxan-2-yl)pent-4-yn-1-one
CID 86584815
2-(oxan-2-yl)acetyl isocyanate
CID 103512972
2-cyclobutyl-1-(oxan-2-yl)ethanone
CID 114974038
N-[(1-hydroxycycloheptyl)methyl]oxane-2-carboxamide
CID 65123536
benzene;oxane-2-carboxamide
CID 159532576
CID 168919655
CID 168919655
2-methoxy-1-(oxan-2-yl)ethanone
CID 115783401
1-(oxan-2-yl)hex-5-yn-1-one
CID 115798623
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
2-(oxane-2-carbonyl)butanenitrile
CID 62214799

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanatoprop-1-en-2-yl)oxane?
The IUPAC name of 2-(3-isocyanatoprop-1-en-2-yl)oxane (CID 117268533) is 2-(3-isocyanatoprop-1-en-2-yl)oxane.
What is the SMILES notation for 2-(3-isocyanatoprop-1-en-2-yl)oxane?
The canonical SMILES for 2-(3-isocyanatoprop-1-en-2-yl)oxane is C=C(CN=C=O)C1CCCCO1.
What is the InChIKey of 2-(3-isocyanatoprop-1-en-2-yl)oxane?
The InChIKey is MZNWPLQUYWXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(6-10-7-11)9-4-2-3-5-12-9/h9H,1-6H2.
What are the key properties of 2-(3-isocyanatoprop-1-en-2-yl)oxane?
2-(3-isocyanatoprop-1-en-2-yl)oxane has a molecular weight of 167.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanatoprop-1-en-2-yl)oxane is sourced from PubChem (CID 117268533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).