(7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide

C10H10N4O — CID 86068605

IUPAC(7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide
SMILESCN1/C(=N/C#N)COc2cc(N)ccc21
InChIInChI=1S/C10H10N4O/c1-14-8-3-2-7(12)4-9(8)15-5-10(14)13-6-11/h2-4H,5,12H2,1H3/b13-10+
InChIKeyHEUCVXGICIDRKB-JLHYYAGUSA-N
MW202.22 g/mol
LogP0.98
Rot. Bonds

About (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide

(7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide (PubChem CID 86068605) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide.

Molecular Properties

Compound Name(7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide
PubChem CID86068605
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name(7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide
SMILESCN1/C(=N/C#N)COc2cc(N)ccc21
InChIInChI=1S/C10H10N4O/c1-14-8-3-2-7(12)4-9(8)15-5-10(14)13-6-11/h2-4H,5,12H2,1H3/b13-10+
InChIKeyHEUCVXGICIDRKB-JLHYYAGUSA-N
XLogP0.98
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide?
The IUPAC name of (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide (CID 86068605) is (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide.
What is the SMILES notation for (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide?
The canonical SMILES for (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide is CN1/C(=N/C#N)COc2cc(N)ccc21.
What is the InChIKey of (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide?
The InChIKey is HEUCVXGICIDRKB-JLHYYAGUSA-N. The full InChI is InChI=1S/C10H10N4O/c1-14-8-3-2-7(12)4-9(8)15-5-10(14)13-6-11/h2-4H,5,12H2,1H3/b13-10+.
What are the key properties of (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide?
(7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide has a molecular weight of 202.22 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-methyl-1,4-benzoxazin-3-ylidene)cyanamide is sourced from PubChem (CID 86068605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).