3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

C16H13N3O5 — CID 34040603

IUPAC3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5/c1-9-6-10(2-4-13(9)19(22)23)16(21)17-11-3-5-14-12(7-11)18-15(20)8-24-14/h2-7H,8H2,1H3,(H,17,21)(H,18,20)
InChIKeyRGJIQAOVRJURDH-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.49
Rot. Bonds3

About 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (PubChem CID 34040603) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
PubChem CID34040603
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5/c1-9-6-10(2-4-13(9)19(22)23)16(21)17-11-3-5-14-12(7-11)18-15(20)8-24-14/h2-7H,8H2,1H3,(H,17,21)(H,18,20)
InChIKeyRGJIQAOVRJURDH-UHFFFAOYSA-N
XLogP2.49
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 35529834
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
N-(4-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763806
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
3-hydroxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 145472125
3-oxo-N-pyridin-4-yl-4H-1,4-benzoxazine-6-carboxamide
CID 53023811
3-(dimethylamino)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153492
3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 31020779
3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887242
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 35530170
4-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 35529721
5-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35528644

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (CID 34040603) is 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The InChIKey is RGJIQAOVRJURDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-9-6-10(2-4-13(9)19(22)23)16(21)17-11-3-5-14-12(7-11)18-15(20)8-24-14/h2-7H,8H2,1H3,(H,17,21)(H,18,20).
What are the key properties of 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide has a molecular weight of 327.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is sourced from PubChem (CID 34040603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).