N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide

C11H12N4O3 — CID 10610532

IUPACN-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide
SMILESCN1C(=O)COc2cc(C(=O)N=C(N)N)ccc21
InChIInChI=1S/C11H12N4O3/c1-15-7-3-2-6(10(17)14-11(12)13)4-8(7)18-5-9(15)16/h2-4H,5H2,1H3,(H4,12,13,14,17)
InChIKeySTWGWXBSKONDGQ-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.54
Rot. Bonds1

About N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide

N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide (PubChem CID 10610532) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide
PubChem CID10610532
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide
SMILESCN1C(=O)COc2cc(C(=O)N=C(N)N)ccc21
InChIInChI=1S/C11H12N4O3/c1-15-7-3-2-6(10(17)14-11(12)13)4-8(7)18-5-9(15)16/h2-4H,5H2,1H3,(H4,12,13,14,17)
InChIKeySTWGWXBSKONDGQ-UHFFFAOYSA-N
XLogP-0.54
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
CID 6449466
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
(5R)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10149461
4-methyl-7-[2-(morpholin-4-ylmethyl)butanoyl]-1,4-benzoxazin-3-one
CID 3077714
7-(3,5-dimethylphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001146
7-[4-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
CID 116994811
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
4-methyl-7-(3-methylphenyl)-1,4-benzoxazin-3-one
CID 117001136

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide (CID 10610532) is N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide is CN1C(=O)COc2cc(C(=O)N=C(N)N)ccc21.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide?
The InChIKey is STWGWXBSKONDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-15-7-3-2-6(10(17)14-11(12)13)4-8(7)18-5-9(15)16/h2-4H,5H2,1H3,(H4,12,13,14,17).
What are the key properties of N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide?
N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide has a molecular weight of 248.24 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 10610532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).