5,7-dimethoxy-1,2-benzoxazole;titanium

C9H9NO3Ti — CID 174490431

IUPAC5,7-dimethoxy-1,2-benzoxazole;titanium
SMILESCOc1cc(OC)c2oncc2c1.[Ti]
InChIInChI=1S/C9H9NO3.Ti/c1-11-7-3-6-5-10-13-9(6)8(4-7)12-2;/h3-5H,1-2H3;
InChIKeyJDCCAKXVJAQOAN-UHFFFAOYSA-N
MW227.04 g/mol
LogP1.84
Rot. Bonds2

About 5,7-dimethoxy-1,2-benzoxazole;titanium

5,7-dimethoxy-1,2-benzoxazole;titanium (PubChem CID 174490431) has the molecular formula C9H9NO3Ti and a molecular weight of 227.04 g/mol. Its IUPAC name is 5,7-dimethoxy-1,2-benzoxazole;titanium.

Molecular Properties

Compound Name5,7-dimethoxy-1,2-benzoxazole;titanium
PubChem CID174490431
Molecular FormulaC9H9NO3Ti
Molecular Weight227.04 g/mol
Exact Mass227.01
IUPAC Name5,7-dimethoxy-1,2-benzoxazole;titanium
SMILESCOc1cc(OC)c2oncc2c1.[Ti]
InChIInChI=1S/C9H9NO3.Ti/c1-11-7-3-6-5-10-13-9(6)8(4-7)12-2;/h3-5H,1-2H3;
InChIKeyJDCCAKXVJAQOAN-UHFFFAOYSA-N
XLogP1.84
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.04
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-1,2-benzoxazole;titanium?
The IUPAC name of 5,7-dimethoxy-1,2-benzoxazole;titanium (CID 174490431) is 5,7-dimethoxy-1,2-benzoxazole;titanium.
What is the SMILES notation for 5,7-dimethoxy-1,2-benzoxazole;titanium?
The canonical SMILES for 5,7-dimethoxy-1,2-benzoxazole;titanium is COc1cc(OC)c2oncc2c1.[Ti].
What is the InChIKey of 5,7-dimethoxy-1,2-benzoxazole;titanium?
The InChIKey is JDCCAKXVJAQOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.Ti/c1-11-7-3-6-5-10-13-9(6)8(4-7)12-2;/h3-5H,1-2H3;.
What are the key properties of 5,7-dimethoxy-1,2-benzoxazole;titanium?
5,7-dimethoxy-1,2-benzoxazole;titanium has a molecular weight of 227.04 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-1,2-benzoxazole;titanium is sourced from PubChem (CID 174490431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).