4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide

C14H12BrN3O3 — CID 60698465

IUPAC4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H12BrN3O3/c1-18-6-8(15)4-11(18)14(20)16-9-2-3-12-10(5-9)17-13(19)7-21-12/h2-6H,7H2,1H3,(H,16,20)(H,17,19)
InChIKeyTYUVZVOEGWOJIE-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.37
Rot. Bonds2

About 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide

4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide (PubChem CID 60698465) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide
PubChem CID60698465
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H12BrN3O3/c1-18-6-8(15)4-11(18)14(20)16-9-2-3-12-10(5-9)17-13(19)7-21-12/h2-6H,7H2,1H3,(H,16,20)(H,17,19)
InChIKeyTYUVZVOEGWOJIE-UHFFFAOYSA-N
XLogP2.37
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide
CID 16615874
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide
CID 47177463
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
5-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35528644
3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 31020779
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
3-bromo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 107518741
2-amino-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 61250377
2-amino-4-methoxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 62477125
4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrrole-2-carboxamide
CID 43410978
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide (CID 60698465) is 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide?
The InChIKey is TYUVZVOEGWOJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-18-6-8(15)4-11(18)14(20)16-9-2-3-12-10(5-9)17-13(19)7-21-12/h2-6H,7H2,1H3,(H,16,20)(H,17,19).
What are the key properties of 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide?
4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide has a molecular weight of 350.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 60698465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).