3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane

C14H17NO4 — CID 117412381

IUPAC3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
SMILESCOc1ccc(CN=C=O)cc1OC1CCCOC1
InChIInChI=1S/C14H17NO4/c1-17-13-5-4-11(8-15-10-16)7-14(13)19-12-3-2-6-18-9-12/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyAGRRSMHTDLYUOF-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.09
Rot. Bonds5

About 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane

3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane (PubChem CID 117412381) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane.

Molecular Properties

Compound Name3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
PubChem CID117412381
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
SMILESCOc1ccc(CN=C=O)cc1OC1CCCOC1
InChIInChI=1S/C14H17NO4/c1-17-13-5-4-11(8-15-10-16)7-14(13)19-12-3-2-6-18-9-12/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyAGRRSMHTDLYUOF-UHFFFAOYSA-N
XLogP2.09
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.09
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

4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412382
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
1-[4-methoxy-3-(oxan-3-yloxy)phenyl]propan-2-one
CID 117415306
N-[[4-methoxy-3-(oxan-3-yloxy)phenyl]methyl]hydroxylamine
CID 115005268
2-[3-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 117417850
1-[4-methoxy-3-(oxan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117444451
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene
CID 117321037
2-[4-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417571
2-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 115005118
3-[4-methoxy-3-(oxan-3-yloxy)phenyl]piperidine
CID 117470799
1-[3-methoxy-4-(oxan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117470745

Frequently Asked Questions

What is the IUPAC name of 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
The IUPAC name of 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane (CID 117412381) is 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane.
What is the SMILES notation for 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
The canonical SMILES for 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane is COc1ccc(CN=C=O)cc1OC1CCCOC1.
What is the InChIKey of 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
The InChIKey is AGRRSMHTDLYUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-13-5-4-11(8-15-10-16)7-14(13)19-12-3-2-6-18-9-12/h4-5,7,12H,2-3,6,8-9H2,1H3.
What are the key properties of 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane has a molecular weight of 263.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane is sourced from PubChem (CID 117412381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).