N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C16H13ClN2O3 — CID 50823232

IUPACN-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2Oc3ccccc3NC2=O)cc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-9-6-7-10(8-11(9)17)18-15(20)14-16(21)19-12-4-2-3-5-13(12)22-14/h2-8,14H,1H3,(H,18,20)(H,19,21)
InChIKeyOFPDSRPHCOZIEL-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.99
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 50823232) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID50823232
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC NameN-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2Oc3ccccc3NC2=O)cc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-9-6-7-10(8-11(9)17)18-15(20)14-16(21)19-12-4-2-3-5-13(12)22-14/h2-8,14H,1H3,(H,18,20)(H,19,21)
InChIKeyOFPDSRPHCOZIEL-UHFFFAOYSA-N
XLogP2.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 50823232) is N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc(NC(=O)C2Oc3ccccc3NC2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is OFPDSRPHCOZIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-9-6-7-10(8-11(9)17)18-15(20)14-16(21)19-12-4-2-3-5-13(12)22-14/h2-8,14H,1H3,(H,18,20)(H,19,21).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 316.74 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 50823232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).