3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine

C21H28N4O — CID 165122743

IUPAC3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine
SMILESC=C1COc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CN
InChIInChI=1S/C11H14N2.C9H9NO.CH5N/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-7-6-11-9-5-3-2-4-8(9)10-7;1-2/h4-7H,1-3H3,(H,12,13);2-5,10H,1,6H2;2H2,1H3
InChIKeyFIFGZLYRXGUQNP-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.44
Rot. Bonds

About 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine

3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine (PubChem CID 165122743) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine
PubChem CID165122743
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine
SMILESC=C1COc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CN
InChIInChI=1S/C11H14N2.C9H9NO.CH5N/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-7-6-11-9-5-3-2-4-8(9)10-7;1-2/h4-7H,1-3H3,(H,12,13);2-5,10H,1,6H2;2H2,1H3
InChIKeyFIFGZLYRXGUQNP-UHFFFAOYSA-N
XLogP4.44
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine?
The IUPAC name of 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine (CID 165122743) is 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine.
What is the SMILES notation for 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine?
The canonical SMILES for 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine is C=C1COc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CN.
What is the InChIKey of 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine?
The InChIKey is FIFGZLYRXGUQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C9H9NO.CH5N/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-7-6-11-9-5-3-2-4-8(9)10-7;1-2/h4-7H,1-3H3,(H,12,13);2-5,10H,1,6H2;2H2,1H3.
What are the key properties of 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine?
3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine has a molecular weight of 352.48 g/mol, XLogP of 4.44, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-indazole;methanamine;3-methylidene-4H-1,4-benzoxazine is sourced from PubChem (CID 165122743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).