6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one

C13H15N3O3 — CID 115159175

IUPAC6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(C(=O)C1CCCN1)C(=O)CO2
InChIInChI=1S/C13H15N3O3/c14-8-3-4-11-10(6-8)16(12(17)7-19-11)13(18)9-2-1-5-15-9/h3-4,6,9,15H,1-2,5,7,14H2
InChIKeyDIQKIQJUTYGANR-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.27
Rot. Bonds1

About 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one

6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 115159175) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
PubChem CID115159175
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(C(=O)C1CCCN1)C(=O)CO2
InChIInChI=1S/C13H15N3O3/c14-8-3-4-11-10(6-8)16(12(17)7-19-11)13(18)9-2-1-5-15-9/h3-4,6,9,15H,1-2,5,7,14H2
InChIKeyDIQKIQJUTYGANR-UHFFFAOYSA-N
XLogP0.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one (CID 115159175) is 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(C(=O)C1CCCN1)C(=O)CO2.
What is the InChIKey of 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is DIQKIQJUTYGANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-8-3-4-11-10(6-8)16(12(17)7-19-11)13(18)9-2-1-5-15-9/h3-4,6,9,15H,1-2,5,7,14H2.
What are the key properties of 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one?
6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 261.28 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115159175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).