4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C11H13N3O3 — CID 169171391

IUPAC4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC(=O)N1CCOc2cc(N)c(C(N)=O)cc21
InChIInChI=1S/C11H13N3O3/c1-6(15)14-2-3-17-10-5-8(12)7(11(13)16)4-9(10)14/h4-5H,2-3,12H2,1H3,(H2,13,16)
InChIKeyCRMWTIDGWLSLFQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.11
Rot. Bonds1

About 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide

4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 169171391) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID169171391
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC(=O)N1CCOc2cc(N)c(C(N)=O)cc21
InChIInChI=1S/C11H13N3O3/c1-6(15)14-2-3-17-10-5-8(12)7(11(13)16)4-9(10)14/h4-5H,2-3,12H2,1H3,(H2,13,16)
InChIKeyCRMWTIDGWLSLFQ-UHFFFAOYSA-N
XLogP0.11
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 169171391) is 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CC(=O)N1CCOc2cc(N)c(C(N)=O)cc21.
What is the InChIKey of 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is CRMWTIDGWLSLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6(15)14-2-3-17-10-5-8(12)7(11(13)16)4-9(10)14/h4-5H,2-3,12H2,1H3,(H2,13,16).
What are the key properties of 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 235.24 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-amino-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 169171391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).