2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide

C18H16ClN3O5 — CID 40887786

IUPAC2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
SMILESCC1(C)COc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2NC1=O
InChIInChI=1S/C18H16ClN3O5/c1-18(2)9-27-15-6-3-10(7-14(15)21-17(18)24)20-16(23)12-5-4-11(22(25)26)8-13(12)19/h3-8H,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyTXHUZDNFSGFGOI-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.86
Rot. Bonds3

About 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide

2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide (PubChem CID 40887786) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
PubChem CID40887786
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
SMILESCC1(C)COc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2NC1=O
InChIInChI=1S/C18H16ClN3O5/c1-18(2)9-27-15-6-3-10(7-14(15)21-17(18)24)20-16(23)12-5-4-11(22(25)26)8-13(12)19/h3-8H,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyTXHUZDNFSGFGOI-UHFFFAOYSA-N
XLogP3.86
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.86
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

2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide
CID 24674094
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
2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-nitrobenzamide
CID 17342396
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-nitrobenzamide
CID 40887646
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
CID 40887445
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide (CID 40887786) is 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide is CC1(C)COc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2NC1=O.
What is the InChIKey of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide?
The InChIKey is TXHUZDNFSGFGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-18(2)9-27-15-6-3-10(7-14(15)21-17(18)24)20-16(23)12-5-4-11(22(25)26)8-13(12)19/h3-8H,9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide?
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide has a molecular weight of 389.80 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide is sourced from PubChem (CID 40887786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).