6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C16H14ClN3O3 — CID 56730173

IUPAC6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)nc1
InChIInChI=1S/C16H14ClN3O3/c1-9-3-6-13(18-8-9)20-15(22)16(2)14(21)19-11-7-10(17)4-5-12(11)23-16/h3-8H,1-2H3,(H,19,21)(H,18,20,22)
InChIKeyAFBMNQRXVYPBET-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.77
Rot. Bonds2

About 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 56730173) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID56730173
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)nc1
InChIInChI=1S/C16H14ClN3O3/c1-9-3-6-13(18-8-9)20-15(22)16(2)14(21)19-11-7-10(17)4-5-12(11)23-16/h3-8H,1-2H3,(H,19,21)(H,18,20,22)
InChIKeyAFBMNQRXVYPBET-UHFFFAOYSA-N
XLogP2.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769872
6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796578
6-chloro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730176
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730086
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769466
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796364
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796477
N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796236

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 56730173) is 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)nc1.
What is the InChIKey of 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is AFBMNQRXVYPBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-9-3-6-13(18-8-9)20-15(22)16(2)14(21)19-11-7-10(17)4-5-12(11)23-16/h3-8H,1-2H3,(H,19,21)(H,18,20,22).
What are the key properties of 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 331.76 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 56730173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).