2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole

C10H8N2O2 — CID 83483455

IUPAC2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole
SMILES[C-]#[N+]Cc1nc2cc(OC)ccc2o1
InChIInChI=1S/C10H8N2O2/c1-11-6-10-12-8-5-7(13-2)3-4-9(8)14-10/h3-5H,6H2,2H3
InChIKeyUZPWHGCVDRVTFS-UHFFFAOYSA-N
MW188.19 g/mol
LogP2.26
Rot. Bonds2

About 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole

2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole (PubChem CID 83483455) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole.

Molecular Properties

Compound Name2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole
PubChem CID83483455
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole
SMILES[C-]#[N+]Cc1nc2cc(OC)ccc2o1
InChIInChI=1S/C10H8N2O2/c1-11-6-10-12-8-5-7(13-2)3-4-9(8)14-10/h3-5H,6H2,2H3
InChIKeyUZPWHGCVDRVTFS-UHFFFAOYSA-N
XLogP2.26
TPSA39.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
N-ethyl-2-(5-methoxy-1,3-benzoxazol-2-yl)ethanamine
CID 102696814
2-bromo-5-methoxy-1,3-benzoxazole
CID 83382782
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
2-(isocyanomethyl)-6-methoxy-1-benzofuran
CID 83483329
N-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4-methylaniline
CID 102696947
3-(5-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 102696662
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
CID 102696845
3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine
CID 102697004
5-ethoxy-2-[(5-ethoxy-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468058
(6-methoxy-1,3-benzoxazol-2-yl)methanol
CID 130837155

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole?
The IUPAC name of 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole (CID 83483455) is 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole.
What is the SMILES notation for 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole?
The canonical SMILES for 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole is [C-]#[N+]Cc1nc2cc(OC)ccc2o1.
What is the InChIKey of 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole?
The InChIKey is UZPWHGCVDRVTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-11-6-10-12-8-5-7(13-2)3-4-9(8)14-10/h3-5H,6H2,2H3.
What are the key properties of 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole?
2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole has a molecular weight of 188.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole is sourced from PubChem (CID 83483455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).