2H-1,2-benzoxazine-3,4-diamine

C8H9N3O — CID 70479204

IUPAC2H-1,2-benzoxazine-3,4-diamine
SMILESNC1=C(N)c2ccccc2ON1
InChIInChI=1S/C8H9N3O/c9-7-5-3-1-2-4-6(5)12-11-8(7)10/h1-4,11H,9-10H2
InChIKeyJJNIJDKDVNRDFG-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.13
Rot. Bonds

About 2H-1,2-benzoxazine-3,4-diamine

2H-1,2-benzoxazine-3,4-diamine (PubChem CID 70479204) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2H-1,2-benzoxazine-3,4-diamine.

Molecular Properties

Compound Name2H-1,2-benzoxazine-3,4-diamine
PubChem CID70479204
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2H-1,2-benzoxazine-3,4-diamine
SMILESNC1=C(N)c2ccccc2ON1
InChIInChI=1S/C8H9N3O/c9-7-5-3-1-2-4-6(5)12-11-8(7)10/h1-4,11H,9-10H2
InChIKeyJJNIJDKDVNRDFG-UHFFFAOYSA-N
XLogP0.13
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-1,2-benzoxazine-3,4-diamine?
The IUPAC name of 2H-1,2-benzoxazine-3,4-diamine (CID 70479204) is 2H-1,2-benzoxazine-3,4-diamine.
What is the SMILES notation for 2H-1,2-benzoxazine-3,4-diamine?
The canonical SMILES for 2H-1,2-benzoxazine-3,4-diamine is NC1=C(N)c2ccccc2ON1.
What is the InChIKey of 2H-1,2-benzoxazine-3,4-diamine?
The InChIKey is JJNIJDKDVNRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c9-7-5-3-1-2-4-6(5)12-11-8(7)10/h1-4,11H,9-10H2.
What are the key properties of 2H-1,2-benzoxazine-3,4-diamine?
2H-1,2-benzoxazine-3,4-diamine has a molecular weight of 163.18 g/mol, XLogP of 0.13, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2-benzoxazine-3,4-diamine is sourced from PubChem (CID 70479204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).