6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide

C13H12BrN3O4 — CID 138042997

IUPAC6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1CC(NC(=O)c2cc3c(cc2Br)NC(=O)CO3)CN1
InChIInChI=1S/C13H12BrN3O4/c14-8-3-9-10(21-5-12(19)17-9)2-7(8)13(20)16-6-1-11(18)15-4-6/h2-3,6H,1,4-5H2,(H,15,18)(H,16,20)(H,17,19)
InChIKeyILGLBVKIUOCQKQ-UHFFFAOYSA-N
MW354.16 g/mol
LogP0.40
Rot. Bonds2

About 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide

6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 138042997) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
PubChem CID138042997
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1CC(NC(=O)c2cc3c(cc2Br)NC(=O)CO3)CN1
InChIInChI=1S/C13H12BrN3O4/c14-8-3-9-10(21-5-12(19)17-9)2-7(8)13(20)16-6-1-11(18)15-4-6/h2-3,6H,1,4-5H2,(H,15,18)(H,16,20)(H,17,19)
InChIKeyILGLBVKIUOCQKQ-UHFFFAOYSA-N
XLogP0.40
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid
CID 120532448
6-bromo-7-(2,5-dichlorothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 107959929
7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 107143768
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 80534145
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463629
5-bromo-2-chloro-N-(5-oxopyrrolidin-3-yl)pyridine-3-carboxamide
CID 103951497
2-amino-5-bromo-N-(5-oxopyrrolidin-3-yl)pyridine-3-carboxamide
CID 114157018
N-(5-oxopyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 56765647
4-bromo-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 103951495

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide (CID 138042997) is 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide is O=C1CC(NC(=O)c2cc3c(cc2Br)NC(=O)CO3)CN1.
What is the InChIKey of 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is ILGLBVKIUOCQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-8-3-9-10(21-5-12(19)17-9)2-7(8)13(20)16-6-1-11(18)15-4-6/h2-3,6H,1,4-5H2,(H,15,18)(H,16,20)(H,17,19).
What are the key properties of 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide?
6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 354.16 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 138042997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).