2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide

C11H10BrClN2O3 — CID 107903711

IUPAC2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
SMILESCC(Br)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C11H10BrClN2O3/c1-5(12)11(17)15-7-3-9-8(2-6(7)13)14-10(16)4-18-9/h2-3,5H,4H2,1H3,(H,14,16)(H,15,17)
InChIKeyBISNKRILHIWXNH-UHFFFAOYSA-N
MW333.57 g/mol
LogP2.39
Rot. Bonds2

About 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide

2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide (PubChem CID 107903711) has the molecular formula C11H10BrClN2O3 and a molecular weight of 333.57 g/mol. Its IUPAC name is 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
PubChem CID107903711
Molecular FormulaC11H10BrClN2O3
Molecular Weight333.57 g/mol
Exact Mass331.96
IUPAC Name2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
SMILESCC(Br)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C11H10BrClN2O3/c1-5(12)11(17)15-7-3-9-8(2-6(7)13)14-10(16)4-18-9/h2-3,5H,4H2,1H3,(H,14,16)(H,15,17)
InChIKeyBISNKRILHIWXNH-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
CID 119288721
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
2-(4-chloro-2-methylphenoxy)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 43064268
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
CID 47033887
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide
CID 119722257
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
The IUPAC name of 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide (CID 107903711) is 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide.
What is the SMILES notation for 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
The canonical SMILES for 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide is CC(Br)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
The InChIKey is BISNKRILHIWXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O3/c1-5(12)11(17)15-7-3-9-8(2-6(7)13)14-10(16)4-18-9/h2-3,5H,4H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide has a molecular weight of 333.57 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide is sourced from PubChem (CID 107903711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).