4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide

C16H12ClN3O5 — CID 9145041

IUPAC4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C16H12ClN3O5/c1-8-15(21)19-12-7-10(3-5-14(12)25-8)18-16(22)11-4-2-9(17)6-13(11)20(23)24/h2-8H,1H3,(H,18,22)(H,19,21)/t8-/m0/s1
InChIKeyJCXQIBQTQQVWFB-QMMMGPOBSA-N
MW361.74 g/mol
LogP3.22
Rot. Bonds3

About 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide

4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide (PubChem CID 9145041) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide
PubChem CID9145041
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C16H12ClN3O5/c1-8-15(21)19-12-7-10(3-5-14(12)25-8)18-16(22)11-4-2-9(17)6-13(11)20(23)24/h2-8H,1H3,(H,18,22)(H,19,21)/t8-/m0/s1
InChIKeyJCXQIBQTQQVWFB-QMMMGPOBSA-N
XLogP3.22
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.22
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-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide
CID 9145707
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
4-bromo-2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18090700
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
5-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 46516497
4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide
CID 66703791
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2,4-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17392422
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43014031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide (CID 9145041) is 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide is C[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2NC1=O.
What is the InChIKey of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide?
The InChIKey is JCXQIBQTQQVWFB-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c1-8-15(21)19-12-7-10(3-5-14(12)25-8)18-16(22)11-4-2-9(17)6-13(11)20(23)24/h2-8H,1H3,(H,18,22)(H,19,21)/t8-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide?
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide has a molecular weight of 361.74 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide is sourced from PubChem (CID 9145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).