7-methyl-1,3-benzoxazole-2,5-diamine

C8H9N3O — CID 95910767

IUPAC7-methyl-1,3-benzoxazole-2,5-diamine
SMILESCc1cc(N)cc2nc(N)oc12
InChIInChI=1S/C8H9N3O/c1-4-2-5(9)3-6-7(4)12-8(10)11-6/h2-3H,9H2,1H3,(H2,10,11)
InChIKeyLNYUPTPDKAWJSL-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.30
Rot. Bonds

About 7-methyl-1,3-benzoxazole-2,5-diamine

7-methyl-1,3-benzoxazole-2,5-diamine (PubChem CID 95910767) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 7-methyl-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name7-methyl-1,3-benzoxazole-2,5-diamine
PubChem CID95910767
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name7-methyl-1,3-benzoxazole-2,5-diamine
SMILESCc1cc(N)cc2nc(N)oc12
InChIInChI=1S/C8H9N3O/c1-4-2-5(9)3-6-7(4)12-8(10)11-6/h2-3H,9H2,1H3,(H2,10,11)
InChIKeyLNYUPTPDKAWJSL-UHFFFAOYSA-N
XLogP1.30
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-7-methyl-1,3-benzoxazol-2-amine
CID 62368889
2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine
CID 91675154
2-tert-butyl-7-methyl-1,3-benzoxazol-5-amine
CID 91674944
7-methyl-2-propyl-1,3-benzoxazol-5-amine
CID 82229883
2-(methoxymethyl)-7-methyl-1,3-benzoxazol-5-amine
CID 91679204
7-methyl-5-thiophen-3-yl-1,3-benzoxazol-2-amine
CID 178063594
2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 91675007
2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 56772452
4,5-difluoro-7-methyl-1,3-benzoxazol-2-amine
CID 130512810
7-methyl-2-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-5-amine
CID 71677321
2-(5-chloro-2-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 91673887
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 7-methyl-1,3-benzoxazole-2,5-diamine (CID 95910767) is 7-methyl-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 7-methyl-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 7-methyl-1,3-benzoxazole-2,5-diamine is Cc1cc(N)cc2nc(N)oc12.
What is the InChIKey of 7-methyl-1,3-benzoxazole-2,5-diamine?
The InChIKey is LNYUPTPDKAWJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-4-2-5(9)3-6-7(4)12-8(10)11-6/h2-3H,9H2,1H3,(H2,10,11).
What are the key properties of 7-methyl-1,3-benzoxazole-2,5-diamine?
7-methyl-1,3-benzoxazole-2,5-diamine has a molecular weight of 163.18 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 95910767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).