2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide

C22H15ClN4O6 — CID 24674094

IUPAC2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide
SMILESO=C1COc2ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2N1
InChIInChI=1S/C22H15ClN4O6/c23-16-10-13(27(31)32)6-7-14(16)21(29)26-17-4-2-1-3-15(17)22(30)24-12-5-8-19-18(9-12)25-20(28)11-33-19/h1-10H,11H2,(H,24,30)(H,25,28)(H,26,29)
InChIKeyLTYCGABJZQAFOR-UHFFFAOYSA-N
MW466.84 g/mol
LogP4.08
Rot. Bonds5

About 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide

2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide (PubChem CID 24674094) has the molecular formula C22H15ClN4O6 and a molecular weight of 466.84 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide
PubChem CID24674094
Molecular FormulaC22H15ClN4O6
Molecular Weight466.84 g/mol
Exact Mass466.07
IUPAC Name2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide
SMILESO=C1COc2ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2N1
InChIInChI=1S/C22H15ClN4O6/c23-16-10-13(27(31)32)6-7-14(16)21(29)26-17-4-2-1-3-15(17)22(30)24-12-5-8-19-18(9-12)25-20(28)11-33-19/h1-10H,11H2,(H,24,30)(H,25,28)(H,26,29)
InChIKeyLTYCGABJZQAFOR-UHFFFAOYSA-N
XLogP4.08
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
4-chloro-3-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 35529834
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675
2-chloro-4-nitro-N-[2-[[3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]phenyl]benzamide
CID 55396013
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
CID 8928445
2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173890
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55818987
3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 34040603

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide (CID 24674094) is 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide is O=C1COc2ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2N1.
What is the InChIKey of 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide?
The InChIKey is LTYCGABJZQAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O6/c23-16-10-13(27(31)32)6-7-14(16)21(29)26-17-4-2-1-3-15(17)22(30)24-12-5-8-19-18(9-12)25-20(28)11-33-19/h1-10H,11H2,(H,24,30)(H,25,28)(H,26,29).
What are the key properties of 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide?
2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide has a molecular weight of 466.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 24674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).