N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H13N3O4 — CID 75795837

IUPACN-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2nc3ccccc3o2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H13N3O4/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h2-9H,1H3,(H,18,21)(H,19,20,22)
InChIKeyYXHKVGRBYZCHFG-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.56
Rot. Bonds2

About N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795837) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795837
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2nc3ccccc3o2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H13N3O4/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h2-9H,1H3,(H,18,21)(H,19,20,22)
InChIKeyYXHKVGRBYZCHFG-UHFFFAOYSA-N
XLogP2.56
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75795837) is N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)Nc2nc3ccccc3o2)Oc2ccccc2NC1=O.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is YXHKVGRBYZCHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h2-9H,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).